D-I-TASSER Q99572-D4

D-I-TASSER results for Q99572-D4

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

Input Sequence in FASTA format

>Q99572 (203 residues)
EPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPI
PGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSEL
FRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSC
CRWRIRKEFPKSEGQYSGFKSPY

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| EPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY
Prediction	CCCCCSSSSSSSCCCCSSSSSHHHCCCHHHHCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCSCCCCCCCCCHHHHCCCCCCCCCSSSCCHHHHHHHCCHHHHHHHHHHHCHCCCCCCHHHHHHHHHHHHHHHHSSSSCCCCCCCCCCCCHHHHHHHHHHCCCCCCCSCCCCCCC
Confidence	99762367876347761665222213225425676656888882012117787556799999955455667778877799998613789414678410010444141357986354371365552789998888854110123663125899999998863112314557777665748999999997889889630456899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| EPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY
Prediction	84433130001024520320446335531551547615447361541552325366564456445515314755556557325103144044262465453213000463754111426403410134400310121244246344553253112101220020112124475221001101320274025672414215448
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCSSSSSSSCCCCSSSSSHHHCCCHHHHCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCSCCCCCCCCCHHHHCCCCCCCCCSSSCCHHHHHHHCCHHHHHHHHHHHCHCCCCCCHHHHHHHHHHHHHHHHSSSSCCCCCCCCCCCCHHHHHHHHHHCCCCCCCSCCCCCCC
EPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY

6u9vA

0.59

0.46

13.29

1.00

DEthreader

EPIVEPKYVSFVD---EPHIWM-VDQ-VKGQEVPRPQTDF----ELS-R-------------------------------SPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLY-QE-PLLAGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPK-TQGQYSGFKYP

6u9vA2

0.81

0.70

19.89

6.82

SPARKS-K

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSR---------------------------LSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

6u9vA

0.73

0.62

17.61

1.32

MapAlign

---KPTLKYVSFDEPHIWMVDQQLLGKSLQDVKGQEVPR---------------------------PQTDFLELSRLSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYP-

6u9vA

0.81

0.70

19.75

1.69

CEthreader

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELS---------------------------RLSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

6u9vA2

0.81

0.70

19.75

3.46

MUSTER

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELS---------------------------RLSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

6u9vA2

0.81

0.70

19.89

7.63

HHsearch

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSR---------------------------LSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

6u9vA2

0.80

0.69

19.62

2.87

FFAS-3D

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLEL---------------------------SRLSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

6u9vA2

0.81

0.70

19.75

1.43

EigenThreader

EPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELS---------------------------RLSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY

4owwA

0.23

0.07

2.16

0.64

CNFpred

--------------------------------------------------------------------------------------------------------------------------NIWLAESVLDILTEQREWVL-------SSILIAMAVYTYLRLIVDHHLQALRQKEVDFCISLLRERFM-------------

6u9vA2

0.61

0.47

13.41

1.00

DEthreader

EPIVEPKYVSFVD---EPHIWM-VDQ-VKGQEVPRPQT-F----ELS-R-------------------------------SPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLY-QE-PLLAGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPK-TQGQY-SGFKY

(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	0.7167

(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	6u9vA2	0.86	0.64	0.818	0.867	model1_6u9vA2.pdb.gz
2	4ff1A	0.48	5.40	0.057	0.803	model1_4ff1A.pdb.gz
3	1lshA	0.47	5.19	0.056	0.754	model1_1lshA.pdb.gz
4	2nrcB	0.34	5.96	0.061	0.606	model1_2nrcB.pdb.gz
5	1p1jA	0.33	5.92	0.019	0.576	model1_1p1jA.pdb.gz
6	2q1hA	0.32	5.33	0.044	0.512	model1_2q1hA.pdb.gz
7	2gq3A	0.31	5.40	0.040	0.517	model1_2gq3A.pdb.gz
8	2mbgA1	0.28	5.94	0.054	0.537	model1_2mbgA1.pdb.gz
9	3wajA2	0.28	6.64	0.023	0.567	model1_3wajA2.pdb.gz
10	3fl8A	0.26	5.11	0.078	0.433	model1_3fl8A.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:0099600	0.95	transmembrane receptor activity
GO:0004931	0.94	extracellular ATP-gated cation channel activity
GO:0004888	0.87	transmembrane signaling receptor activity
GO:0001614	0.86	purinergic nucleotide receptor 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:0065007	0.83	biological regulation
GO:0050789	0.83	regulation of biological process
GO:0006812	0.78	cation transport
GO:0050896	0.72	response to stimulus
GO:0001817	0.69	regulation of cytokine production
GO:0048518	0.68	positive regulation of biological process
GO:0050794	0.67	regulation of cellular process
GO:0001819	0.66	positive regulation of cytokine production
GO:0010033	0.62	response to organic substance
GO:0009987	0.61	cellular process
GO:0070509	0.60	calcium ion import
GO:0048522	0.60	positive regulation of cellular process
GO:0033198	0.60	response to ATP
GO:0097190	0.58	apoptotic signaling pathway
GO:0051899	0.58	membrane depolarization
GO:0051130	0.58	positive regulation of cellular component organization
GO:0050718	0.58	positive regulation of interleukin-1 beta secretion
GO:0046931	0.58	pore complex assembly
GO:0042327	0.58	positive regulation of phosphorylation
GO:0032060	0.58	bleb assembly
GO:0010959	0.58	regulation of metal ion transport
GO:0010604	0.58	positive regulation of macromolecule metabolic process
GO:0007166	0.58	cell surface receptor signaling pathway
GO:0001932	0.58	regulation of protein phosphorylation
GO:0048519	0.56	negative regulation of biological 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:0044425	0.93	membrane part
GO:0044424	0.93	intracellular part
GO:0005639	0.91	integral component of nuclear inner membrane
GO:0016020	0.55	membrane

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	1oxaA	0.405	5.36	0.062	0.700	3.4.23.23	153,186
2	0.060	2wm4A	0.399	5.16	0.038	0.645	1.14.-.-	NA
3	0.060	1q5eA	0.405	5.12	0.082	0.645	1.14.-.-	NA
4	0.060	2ix4A	0.414	5.93	0.054	0.763	2.3.1.41	NA
5	0.060	2gqdA	0.397	6.06	0.043	0.749	2.3.1.179	NA

	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	1z8oA	0.413	5.22	0.055	0.690	0.11	UUU	complex1.pdb.gz	158,159,162,166
2	0.01	1jipA	0.410	5.24	0.066	0.680	0.13	UUU	complex2.pdb.gz	125,128,183
3	0.01	1se6A	0.397	4.95	0.062	0.621	0.10	HEM	complex3.pdb.gz	157,160,163,164
4	0.01	3cv9A	0.415	5.20	0.085	0.670	0.15	HEM	complex4.pdb.gz	22,158,162
5	0.01	3mdjA	0.310	5.99	0.045	0.552	0.19	BES	complex5.pdb.gz	156,159,160,163
6	0.01	1r1hA	0.411	5.67	0.040	0.719	0.11	BIR	complex6.pdb.gz	102,106,107
7	0.01	1jinA	0.408	5.31	0.062	0.700	0.12	UUU	complex7.pdb.gz	121,124,125,159,181,182,186
8	0.01	1jioA	0.406	5.29	0.074	0.695	0.11	HEM	complex8.pdb.gz	18,157,158,175,176
9	0.01	1eupA	0.407	5.27	0.049	0.685	0.15	ASD	complex9.pdb.gz	151,154,155
10	0.01	1izoA	0.418	4.93	0.041	0.650	0.14	HEM	complex10.pdb.gz	117,178,179,180,183,184

	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.