D-I-TASSER A6NI87-D1

D-I-TASSER results for A6NI87-D1

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

Input Sequence in FASTA format

>A6NI87 (242 residues)
MWASRDHLPEPDLGDAAPPGSPSSFWTSGLPRQERSTSRQRSRGSPSSTCVPYKVHALAT
FECSATSHASRLWQTLQQFWADHISRPFSPRRPPLRRMPSLSTFYLLDHNTRQAELGLAY
GAPCMRLSNQAFVFRGGRWTTESQLARTRSPLLSRTAWGWKAQVQRSKSQVLLEENNYLK
LQQELLIDMLTETMARMHLLEKQRNPEVIPTAAARAGQRKMRKRAGASAGVLMIQPCALD
SQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MWASRDHLPEPDLGDAAPPGSPSSFWTSGLPRQERSTSRQRSRGSPSSTCVPYKVHALATFECSATSHASRLWQTLQQFWADHISRPFSPRRPPLRRMPSLSTFYLLDHNTRQAELGLAYGAPCMRLSNQAFVFRGGRWTTESQLARTRSPLLSRTAWGWKAQVQRSKSQVLLEENNYLKLQQELLIDMLTETMARMHLLEKQRNPEVIPTAAARAGQRKMRKRAGASAGVLMIQPCALDSQ
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHCCCCCCCSSSCCCCSSSSSCCSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHCCHHHHHHHHHHHHHHCCCCCCCSSSSCCCCCCCC
Confidence	98755579999999888999973236877766788999999999998667899763011046767787641058999874454147788999998522356665445754013440567788504217824686288786057877777777655440456667889999999999999999999999999999999876653021003024556788886530366666245313122369
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MWASRDHLPEPDLGDAAPPGSPSSFWTSGLPRQERSTSRQRSRGSPSSTCVPYKVHALATFECSATSHASRLWQTLQQFWADHISRPFSPRRPPLRRMPSLSTFYLLDHNTRQAELGLAYGAPCMRLSNQAFVFRGGRWTTESQLARTRSPLLSRTAWGWKAQVQRSKSQVLLEENNYLKLQQELLIDMLTETMARMHLLEKQRNPEVIPTAAARAGQRKMRKRAGASAGVLMIQPCALDSQ
Prediction	73364740453724764445334422342145445556454355434523346334214202123435154025304410253045505454334343332440441446335562437244031303444030551412243353444444456435444335355543304421420422130010012222242413566146744654444314441553642422112233442668
	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

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

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHCCCCCCCSSSCCCCSSSSSCCSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHCCHHHHHHHHHHHHHHCCCCCCCSSSSCCCCCCCC
MWASRDHLPEPDLGDAAPPGSPSSFWTSGLPRQERSTSRQRSRGSPSSTCVPYKVHALATFECSATSHASRLWQTLQQFWADHISRPFSPRRPPLRRMPSLSTFYLLDHNTRQAELGLAYGAPCMRLSNQAFVFRGGRWTTESQLARTRSPLLSRTAWGWKAQVQRSKSQVLLEENNYLKLQQELLIDMLTETMARMHLLEKQRNPEVIPTAAARAGQRKMRKRAGASAGVLMIQPCALDSQ

6mzcG

0.06

2.56

0.46

CEthreader

LVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDFLNAYQGLTAVDSLIAGGFADSTVRVGGPVYGASFSPDRNYLLSSSEDGTVRLWSLQTFTCLVGYKGHNYPVWDTQFYYFVSGGHDRVARLWATDHYQPLRIFAGHLADVNCTRFHPNSNYVATGSADRTVRLWDVLNGNCVRIFTGHKGPI

6ly5a

0.05

2.18

0.72

EigenThreader

VELYWIAIGGLIMSALMLFAGWFHYHKVSPQEIPLPHEFLINQLYPSFEKGLTPFFSGVYSDFLTFKIAHHHLALSVLFIIAGHMYRTNWGIGHSFTGEGHKGLYEILTTSWHAQLAINLAMIG------SLSI-----IVAHHMYAMPPYPYIATDYATQLSLFTHHMWIGGFCVVGGAAHGAIFMVRDLRHRDEIISNLNWVCIFLGCHAFGFYIHNDTMRALGRPQDMFSDKAIQLQPI

5h7iC

0.14

0.12

4.25

0.55

FFAS-3D

SWVS---IDEPDC-LLFHTGTLLARWSQGMHTTSPLQIDPRANIWPSILRLQDAMKFVK-----------ELFTVCETVLSLNALSRSTGVPPELHVLLP-QISSMMKRKIVQDDITIWSDAYVVELNSR-----GELTMNLPKRDNLTTLTNKSRTLAFVERAESWYQQVIKRYQQFLAMKMTQVFDILTETYLSSLIVDSLQDSTKEASEILAGLQGILPMDISVDGGLKVYRWNSLD--

5voxO

0.08

3.12

0.74

SPARKS-K

ILQGLNETSTNAYRTLPINNMPVPEYLENFQWQTRKFKLDKSI-KDLITLISNESSQLDADVRATYANYNSAKTNLAAAERKKSVRSLHKPEDFVLNSEHLTTVLVAVPKSLKSDFEKSYETLSKNVVAEYVLFNVHLFNVQEFTTAAREKKFIPNYSEELIDQLKKEHDSAASLEQSLRVQLVRLAKTAYVDVFINWFHIKALVPPKNLSKCKSELIDAFGFLGGNAFMKDKKGKINKQDT

5j1iA

0.11

0.07

2.39

0.53

CNFpred

----------------------------------------------------IYLEKLKTISL-VIRGTQGAEEVLRAHEEQLKE--------AQAVPATLPELEATKASLKKLRAQAE---------AQQPTFDALRDELRGAQEVGERLQQRHGERDVEVERWRERVAQLLERWQAVLAQTDVRQRELEQLGRQLRYYRESA-------DPLGAWLQDARRR------------------

6cq0A

0.07

0.05

2.17

0.83

DEthreader

ESEFLIVKPGNTEYLVLPSMPVSCSL--------V-PRYDLDGDASMAKAITGVVCYAIATLLYQELMRKGIRWLIELIKDDYNETVH----------------------------TEVVITLD--------FCIRNIE--------------------E-LGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQ-EGTHPK-DRNVEKLQVLNMTYAAMFCVYEAFLNEE

5m45A

0.06

2.48

0.68

MapAlign

---------------RGIVRGGETLKEHRDRLMAATKATGRYAGLKTLELREREPILYNKL----FSRLRAGVVDARETAKKIAASPIVEQEGELCFTSLLTSTGIIIHVGTMGAAVHDKDIFCNNHPCDIHTIVPIVGGVTHVRDWLHESQRMVRTTRYWMLDERTRIAGCHMIRKLVEEVVFAYEAVEHGRLGLQARIKASWHFLVSAWTALWRGLSRSYFGRGYLEEVNAGNANTSNW-

5cwpA

0.12

0.11

3.83

0.53

MUSTER

--MSSDEEEARELIERAKEAAER------AQEAAERTGDPRVRELARELKRLAQEAAEEVKRDPSSSDVNEALKLIVEAIEAAVRALEAAERTGDPEVREL-ARELVRLAVEAAEEVQRNPSSSDVNEALKLIVEAIEAAVRALEAAERTGDPEVRELARELVRLAVEAAEEVQRNEEVNEALKKIVKAIQEAVESLREAEESGDPEKREKARERVREAVERAEE------VQRDPSGLE--

2pffB

0.15

0.14

4.88

1.26

HHsearch

MDAYSTRPLTLSHGHVLLVPTASFFIASQLQEQ-FNKILPEPTEFAPTTVEPSKVLCLTEFECYLDTTLVKTKELIKNYITAIMARPFDKKSNSAVAIFTDDDLYQTYHVLVGAETLSELI--RTT-LDAEKVFTQGLNILEWLENPSNTPDKDYLLSIPISCVIQLAH--YVVTAKLLGFTPGELRSAIAETDVLFFIGVRCYEAYPNTSLPPSILEDSLENNEGVP-SPMLSISNLTQEQ

3jb9U

0.10

0.09

3.41

0.39

CEthreader

VSQLLQATPSTILENLETESTTSFFPSPENSSFVLCLHKDELLCLDIQSEGSALACCWLTSSKIAVPVSSSGLQSVGEIDEKVNFLQAHPSGEYLLAASNEKCYIFSKSQVYNITVAQHITSLAVHPDGNLFVAGLENGELETSSGNELTKFGPHSSPVKTLQFGENGYWLVVTTNSDIFIWD-----------LRKSELVQKIPLQTKVAAVSLDITQLLVSSDGETLYVHIYVKSRCMSQ

(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	0.4709

(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	6oqqA	0.48	5.24	0.050	0.736	model1_6oqqA.pdb.gz
2	3h0gA2	0.47	5.97	0.031	0.814	model1_3h0gA2.pdb.gz
3	4yntA	0.46	5.67	0.036	0.769	model1_4yntA.pdb.gz
4	7a6hA2	0.46	5.71	0.046	0.764	model1_7a6hA2.pdb.gz
5	6lcpA	0.46	5.34	0.034	0.715	model1_6lcpA.pdb.gz
6	6xutA	0.46	5.61	0.027	0.744	model1_6xutA.pdb.gz
7	6rflA5	0.46	5.60	0.065	0.752	model1_6rflA5.pdb.gz
8	6ajfA3	0.46	5.47	0.041	0.723	model1_6ajfA3.pdb.gz
9	4k0eA	0.45	5.61	0.054	0.736	model1_4k0eA.pdb.gz
10	6xreA	0.45	5.70	0.060	0.764	model1_6xreA.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:1901363	0.74	heterocyclic compound binding
GO:0097159	0.74	organic cyclic compound binding
GO:0003676	0.69	nucleic acid binding
GO:0042802	0.61	identical protein binding
GO:0008013	0.56	beta-catenin binding

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:0044699	0.94	single-organism process
GO:0044763	0.92	single-organism cellular process
GO:0048869	0.82	cellular developmental process
GO:0008152	0.78	metabolic process
GO:0044237	0.70	cellular metabolic process
GO:0071704	0.67	organic substance metabolic process
GO:0055007	0.67	cardiac muscle cell differentiation
GO:0045444	0.67	fat cell differentiation
GO:0044238	0.67	primary metabolic process
GO:0065007	0.66	biological regulation
GO:1901576	0.62	organic substance biosynthetic process
GO:0050794	0.58	regulation of cellular process
GO:0034654	0.57	nucleobase-containing compound biosynthetic process
GO:0030111	0.54	regulation of Wnt signaling pathway
GO:0097659	0.51	nucleic acid-templated transcription
GO:0034645	0.51	cellular macromolecule biosynthetic 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:0044424	1.00	intracellular part
GO:0043234	1.00	protein complex
GO:0044444	0.98	cytoplasmic part
GO:0043231	0.98	intracellular membrane-bounded organelle
GO:0044446	0.89	intracellular organelle part
GO:0000428	0.82	DNA-directed RNA polymerase complex
GO:0005634	0.78	nucleus
GO:0044428	0.73	nuclear part
GO:0005829	0.62	cytosol
GO:0005665	0.54	DNA-directed RNA polymerase II, core complex

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	0.060	3b8eC	0.440	5.31	0.057	0.686	3.6.3.9	NA
2	0.060	1qi9B	0.415	5.65	0.035	0.698	1.11.1.10	NA
3	0.060	1x75B	0.224	4.99	0.133	0.326	5.99.1.3	173
4	0.060	3gmaB	0.428	5.49	0.036	0.698	4.1.1.70	NA
5	0.060	3iydC	0.409	5.76	0.054	0.678	2.7.7.6	169

	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:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.01	2hgu3	0.147	5.65	0.027	0.240	0.70	III	complex1.pdb.gz	116,117,119,120,121
2	0.01	2fmm9	0.203	3.42	0.065	0.252	0.41	III	complex2.pdb.gz	136,138,139,140,141,142,148,149
3	0.01	1qo14	0.243	4.18	0.010	0.314	0.53	III	complex3.pdb.gz	136,191,195,199
4	0.01	2ja50	0.084	4.00	0.023	0.112	0.58	III	complex4.pdb.gz	112,119,120,121

	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.