D-I-TASSER P78549-D1

D-I-TASSER results for P78549-D1

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>P78549 (312 residues)
MCSPQESGMTALSARMLTRSRSLGPGAGPRGCREEPGPLRRREAAAEARKSHSPVKRPRK
AQRLRVAYEGSDSEKGEGAEPLKVPVWEPQDWQQQLVNIRAMRNKKDAPVDHLGTEHCYD
SSAPPKVRRYQVLLSLMLSSQTKDQVTAGAMQRLRARGLTVDSILQTDDATLGKLIYPVG
FWRSKVKYIKQTSAILQQHYGGDIPASVAELVALPGVGPKMAHLAMAVAWGTVSGIAVDT
HVHRIANRLRWTKKATKSPEETRAALEEWLPRELWHEINGLLVGFGQQTCLPVHPRCHAC
LNQALCPAAQGL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MCSPQESGMTALSARMLTRSRSLGPGAGPRGCREEPGPLRRREAAAEARKSHSPVKRPRKAQRLRVAYEGSDSEKGEGAEPLKVPVWEPQDWQQQLVNIRAMRNKKDAPVDHLGTEHCYDSSAPPKVRRYQVLLSLMLSSQTKDQVTAGAMQRLRARGLTVDSILQTDDATLGKLIYPVGFWRSKVKYIKQTSAILQQHYGGDIPASVAELVALPGVGPKMAHLAMAVAWGTVSGIAVDTHVHRIANRLRWTKKATKSPEETRAALEEWLPRELWHEINGLLVGFGQQTCLPVHPRCHACLNQALCPAAQGL
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCHHHHHCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHCCCCCHHHHHHHHHHHCCCCCCCCSCCHHHHHHHHHCCCCCCCCCHHHHHHHHHHHCCHHHHHHHHHHHHHHCHCCCCCCCCCCCCCCCHHHCCCCCCC
Confidence	999876776532323334555567876654444456752001122345556788776655445565556677656666776677789997799999999999983335899876744587767788983899999999723843899999999998679999998299999999987627845899999999999999979949999999974999748999999999728998642344178988985688788999999999999979877789999999996400113899999879644327111369
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MCSPQESGMTALSARMLTRSRSLGPGAGPRGCREEPGPLRRREAAAEARKSHSPVKRPRKAQRLRVAYEGSDSEKGEGAEPLKVPVWEPQDWQQQLVNIRAMRNKKDAPVDHLGTEHCYDSSAPPKVRRYQVLLSLMLSSQTKDQVTAGAMQRLRARGLTVDSILQTDDATLGKLIYPVGFWRSKVKYIKQTSAILQQHYGGDIPASVAELVALPGVGPKMAHLAMAVAWGTVSGIAVDTHVHRIANRLRWTKKATKSPEETRAALEEWLPRELWHEINGLLVGFGQQTCLPVHPRCHACLNQALCPAAQGL
Prediction	733355443543444434446545555555646655544555545555566654464555466454546556566465565373555417404500530350265252005304543254544454530010000000002031530140044017404205301715373036104201013300420140042016527261163163036134112100000001014433000000001000200100366464054005303610267302400100020022134034150441104513512776
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of DeepPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCHHHHHCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHCCCCCHHHHHHHHHHHCCCCCCCCSCCHHHHHHHHHCCCCCCCCCHHHHHHHHHHHCCHHHHHHHHHHHHHHCHCCCCCCCCCCCCCCCHHHCCCCCCC
MCSPQESGMTALSARMLTRSRSLGPGAGPRGCREEPGPLRRREAAAEARKSHSPVKRPRKAQRLRVAYEGSDSEKGEGAEPLKVPVWEPQDWQQQLVNIRAMRNKKDAPVDHLGTEHCYDSSAPPKVRRYQVLLSLMLSSQTKDQVTAGAMQRLRARGLTVDSILQTDDATLGKLIYPVGFWRSKVKYIKQTSAILQQHYGGDIPASVAELVALPGVGPKMAHLAMAVAWGTVSGIAVDTHVHRIANRLRWTKKATKSPEETRAALEEWLPRELWHEINGLLVGFGQQTCLPVHPRCHACLNQALCPAAQGL

1p59A

0.28

0.19

5.78

1.00

DEthreader

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKMFP--DA--HCEL--VHR--------NPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGVP-AIAVDTHVERVSKRLGFCRWDD-SVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKM

1p59A

0.27

0.18

5.52

2.76

SPARKS-K

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKMFPDAHCEL--------------VHRNPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGVP-AIAVDTHVERVSKRLGFCRWDDS-VLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKR

1p59A

0.28

0.19

5.87

1.74

MapAlign

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKM-----FPDAH--CELVHR-------NPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGVP-AIAVDTHVERVSKRLGFCRWDD-SVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKR

1p59A

0.27

0.18

5.61

1.10

CEthreader

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKMFPDAHCEL--------------VHRNPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGV-PAIAVDTHVERVSKRLGFCRWDD-SVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKR

1p59A

0.27

0.18

5.61

1.88

MUSTER

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKMFPDAHCEL--------------VHRNPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGV-PAIAVDTHVERVSKRLGFCR-WDDSVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKR

3fspA

0.21

0.14

4.57

2.95

HHsearch

-----------------------------------------------------------------------------------------FPAREFQRDLLDWFARE-------R----RDLPWRKDRDPYKVWVSEVMLQQTRVETVIPYFEQFIDRFPTLEALADADEDEVLKAWEGLGYYS-RVRNLHAAVKEVKTRYGGKVPDDPDEFSRLKGVGPYTVGAVLSLAYGVPE-PAVDGNVMRVLSRLFLVTDDIATRKRFEQIVREIMAYENPGAFNEALIELGALVCTPRRPSCLLCPVQAYCQAFAEG

1p59A

0.27

0.18

5.61

2.50

FFAS-3D

-------------------------------------------------------------------------------------MLTKQQIRYCLDEMAKMFPDAHCELV--------------HRNPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFGV-PAIAVDTHVERVSKRLGFCRWD-DSVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKK-

3n5nX

0.16

0.12

3.93

1.73

EigenThreader

--------------------------------------------------------------------------------SSYHLFRDVAEVTAFRGSLLSWYDQEKRDL---PWRRRAEDEMDLDRRAYAVWVSEVMLQQTQVATVINYYTGWMQKWPTLQDLASASLEEVNQLWAGL-GYYSRGRRLQEGARKVVEELGGHMPRTAETLQQLLGVGRYTAGAIASIAF-GQATGVVDGNVARVLCRVRAIGADPSSSQQLWGLAQQLVDPARPGDFNQAAMELGATVCTPQRPLCSQCPVESLCRARQRV

1p59A

0.28

0.19

5.77

1.68

CNFpred

----------------------------------------------------------------------------------------KQQIRYCLDEMAKMFPDAHCELVH--------------RNPFELLIAVVLSAQCTDALVNKVTKRLFEKYRTPHDYIAVPLEELEQDIRSIGLYRNKARNIQKLCAMLIDKYNGEVPRDRDELMKLPGVGRKTANVVVSTAFG-VPAIAVDTHVERVSKRLGFCRW-DDSVLEVEKTLMKIIPKEEWSITHHRMIFFGRYHCKAQSPQCPSCPLLHLCREGKKR

4uobA

0.24

0.17

5.29

1.00

DEthreader

---------------------------------------------------------------SRP---------------L-EQNPPPVWFGEYLSRLRDTYAP-E---LP--PP--R-----QFPDPLGGLIRTILSQQNTRRVAQRQWEVLTATYPQWEAALLDGPDGIEATLKGGGLSRMKADYIYGILAHLQEHHGGSLFLARQALAALPGVGHKTVALVLLFDLRRP-AMPVDGNMERAAKRLELVPAAW-NSHKVERWYAEVMPADTRFALHISGVRHGRDTCRSKHPLCPQCPLREFCPSASIE

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7337

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of DeepPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	1p59A	0.66	1.20	0.280	0.676	model1_1p59A.pdb.gz
2	4uobA	0.64	2.16	0.233	0.702	model1_4uobA.pdb.gz
3	1keaA	0.63	2.12	0.200	0.689	model1_1keaA.pdb.gz
4	3n5nX	0.63	2.69	0.179	0.718	model1_3n5nX.pdb.gz
5	3f10A	0.58	3.81	0.135	0.702	model1_3f10A.pdb.gz
6	1pu6A	0.54	2.63	0.175	0.606	model1_1pu6A.pdb.gz
7	1ngnA	0.37	2.98	0.112	0.423	model1_1ngnA.pdb.gz
8	2abkA1	0.36	1.10	0.272	0.365	model1_2abkA1.pdb.gz
9	3fspA1	0.35	1.58	0.224	0.372	model1_3fspA1.pdb.gz
10	2gaiA	0.34	6.61	0.025	0.590	model1_2gaiA.pdb.gz

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0016787	0.98	hydrolase activity
GO:0019104	0.84	DNA N-glycosylase activity
GO:0004518	0.76	nuclease activity
GO:0004519	0.75	endonuclease activity
GO:1901363	0.67	heterocyclic compound binding
GO:0097159	0.67	organic cyclic compound binding
GO:0016835	0.67	carbon-oxygen lyase activity
GO:0003906	0.66	DNA-(apurinic or apyrimidinic site) lyase activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0009987	0.99	cellular process
GO:0008152	0.96	metabolic process
GO:0044260	0.95	cellular macromolecule metabolic process
GO:0044238	0.95	primary metabolic process
GO:0034641	0.95	cellular nitrogen compound metabolic process
GO:0090304	0.94	nucleic acid metabolic process
GO:0006259	0.93	DNA metabolic process
GO:0050896	0.79	response to stimulus
GO:0051716	0.76	cellular response to stimulus
GO:0006950	0.76	response to stress
GO:0006974	0.74	cellular response to DNA damage stimulus
GO:0006281	0.68	DNA repair
GO:0006285	0.55	base-excision repair, AP site formation
GO:0065007	0.51	biological regulation
GO:0050789	0.50	regulation of biological process
GO:0044699	0.50	single-organism process

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0044464	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0043226	0.97	organelle
GO:0043229	0.96	intracellular organelle
GO:0043231	0.87	intracellular membrane-bounded organelle
GO:0005634	0.83	nucleus
GO:0044444	0.64	cytoplasmic part
GO:0044446	0.56	intracellular organelle part

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.412	3f0zA	0.557	3.81	0.145	0.676	4.2.99.18	220,239
2	0.170	2abkA	0.612	2.15	0.268	0.670	4.2.99.18	220,239
3	0.120	1keaA	0.634	2.12	0.200	0.689	3.2.2.-	188
4	0.104	1kg5A	0.610	2.24	0.210	0.673	3.2.2.-	NA
5	0.067	3fhgA	0.498	3.43	0.118	0.587	4.2.99.18	223

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.28	1ornA	0.654	1.26	0.284	0.676	0.81	UUU	complex1.pdb.gz	139,140,141,142,143,144,216,217,218,220,221,239,240,241,244,287
	2	0.06	1m3hA	0.577	4.04	0.136	0.702	0.85	QNA	complex2.pdb.gz	140,184,188,215,216,218,219,220,221

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.