D-I-TASSER Q5K4E3

D-I-TASSER results for Q5K4E3

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

Summary of the Protein

Uniprot ID: Q5K4E3
Protein Name: Polyserase-2
Gene Name: PRSS36

Input Sequence in FASTA format

>Q5K4E3 (855 residues)
MARHLLLPLVMLVISPIPGAFQDSALSPTQEEPEDLDCGRPEPSARIVGGSNAQPGTWPW
QVSLHHGGGHICGGSLIAPSWVLSAAHCFMTNGTLEPAAEWSVLLGVHSQDGPLDGAHTR
AVAAIVVPANYSQVELGADLALLRLASPASLGPAVWPVCLPRASHRFVHGTACWATGWGD
VQEADPLPLPWVLQEVELRLLGEATCQCLYSQPGPFNLTLQILPGMLCAGYPEGRRDTCQ
GDSGGPLVCEEGGRWFQAGITSFGFGCGRRNRPGVFTAVATYEAWIREQVMGSEPGPAFP
TQPQKTQSDPQEPREENCTIALPECGKAPRPGAWPWEAQVMVPGSRPCHGALVSESWVLA
PASCFLDPNSSDSPPRDLDAWRVLLPSRPRAERVARLVQHENASWDNASDLALLQLRTPV
NLSAASRPVCLPHPEHYFLPGSRCRLARWGRGEPALGPGALLEAELLGGWWCHCLYGRQG
AAVPLPGDPPHALCPAYQEKEEVGSCWNDSRWSLLCQEEGTWFLAGIRDFPSGCLRPRAF
FPLQTHGPWISHVTRGAYLEDQLAWDWGPDGEETETQTCPPHTEHGACGLRLEAAPVGVL
WPWLAEVHVAGDRVCTGILLAPGWVLAATHCVLRPGSTTVPYIEVYLGRAGASSLPQGHQ
VSRLVISIRLPQHLGLRPPLALLELSSRVEPSPSALPICLHPAGIPPGASCWVLGWKEPQ
DRVPVAAAVSILTQRICDCLYQGILPPGTLCVLYAEGQENRCEMTSAPPLLCQMTEGSWI
LVGMAVQGSRELFAAIGPEEAWISQTVGEANFLPPSGSPHWPTGGSNLCPPELAKASGSP
HAVYFLLLLTLLIQS

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

Contact Map

Distance Map

D-I-TASSER simulation is guided by the consensus contact map (left figure) and distance map (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.

Information of Domain

No. of Domain	Domain	Domain Boundary	Length of Domain	Models of Domain	Sequence
1	Q5K4E3-D1	1-333	333		MARHLLLPLVMLVISPIPGAFQDSALSPTQEEPEDLDCGRPEPSARIVGGSNAQPGTWPWQVSLHHGGGHICGGSLIAPSWVLSAAHCFMTNGTLEPAAEWSVLLGVHSQDGPLDGAHTRAVAAIVVPANYSQVELGADLALLRLASPASLGPAVWPVCLPRASHRFVHGTACWATGWGDVQEADPLPLPWVLQEVELRLLGEATCQCLYSQPGPFNLTLQILPGMLCAGYPEGRRDTCQGDSGGPLVCEEGGRWFQAGITSFGFGCGRRNRPGVFTAVATYEAWIREQVMGSEPGPAFPTQPQKTQSDPQEPREENCTIALPECGKAPRPGA
2	Q5K4E3-D2	334-559	226		WPWEAQVMVPGSRPCHGALVSESWVLAPASCFLDPNSSDSPPRDLDAWRVLLPSRPRAERVARLVQHENASWDNASDLALLQLRTPVNLSAASRPVCLPHPEHYFLPGSRCRLARWGRGEPALGPGALLEAELLGGWWCHCLYGRQGAAVPLPGDPPHALCPAYQEKEEVGSCWNDSRWSLLCQEEGTWFLAGIRDFPSGCLRPRAFFPLQTHGPWISHVTRGAYL
3	Q5K4E3-D3	560-855	296		EDQLAWDWGPDGEETETQTCPPHTEHGACGLRLEAAPVGVLWPWLAEVHVAGDRVCTGILLAPGWVLAATHCVLRPGSTTVPYIEVYLGRAGASSLPQGHQVSRLVISIRLPQHLGLRPPLALLELSSRVEPSPSALPICLHPAGIPPGASCWVLGWKEPQDRVPVAAAVSILTQRICDCLYQGILPPGTLCVLYAEGQENRCEMTSAPPLLCQMTEGSWILVGMAVQGSRELFAAIGPEEAWISQTVGEANFLPPSGSPHWPTGGSNLCPPELAKASGSPHAVYFLLLLTLLIQS

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.49

(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	4bedA	0.35	8.60	0.044	0.548	model1_4bedA.pdb.gz
2	4bedB	0.34	8.88	0.044	0.551	model1_4bedB.pdb.gz
3	2f83A	0.31	4.85	0.131	0.363	model1_2f83A.pdb.gz
4	1z8gA	0.31	2.58	0.365	0.326	model1_1z8gA.pdb.gz
5	4igdA	0.31	4.29	0.146	0.352	model1_4igdA.pdb.gz
6	3va7A	0.31	8.64	0.048	0.486	model1_3va7A.pdb.gz
7	3cmuA	0.31	9.05	0.056	0.502	model1_3cmuA.pdb.gz
8	6yhkA	0.30	8.94	0.049	0.494	model1_6yhkA.pdb.gz
9	1zjkA	0.30	4.59	0.137	0.342	model1_1zjkA.pdb.gz
10	7k66A	0.30	8.85	0.039	0.479	model1_7k66A.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	0.99	hydrolase activity
GO:0008233	0.98	peptidase activity
GO:0070011	0.97	peptidase activity, acting on L-amino acid peptides
GO:0008236	0.94	serine-type peptidase activity
GO:0004175	0.84	endopeptidase activity
GO:0004252	0.81	serine-type endopeptidase 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:0008152	0.88	metabolic process
GO:0071704	0.85	organic substance metabolic process
GO:0044238	0.84	primary metabolic process
GO:0043170	0.83	macromolecule metabolic process
GO:0019538	0.78	protein metabolic process
GO:0006508	0.73	proteolysis
GO:0044699	0.56	single-organism process
GO:0009987	0.54	cellular process
GO:0065007	0.53	biological regulation

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	0.86	cell part
GO:0044424	0.69	intracellular part
GO:0044421	0.50	extracellular region part
GO:0043226	0.47	organelle
GO:0043227	0.44	membrane-bounded organelle
GO:0005615	0.43	extracellular space
GO:0043229	0.38	intracellular organelle
GO:0043231	0.36	intracellular membrane-bounded organelle
GO:0005737	0.35	cytoplasm
GO:0016020	0.34	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	3ecqB	0.288	8.45	0.034	0.452	3.2.1.97	NA
2	0.060	2zwlH	0.281	1.96	0.327	0.290	3.4.21.21	NA
3	0.060	1kblA	0.295	8.82	0.037	0.477	2.7.9.1	NA
4	0.060	3ffzA	0.277	8.36	0.020	0.420	3.4.24.69	NA
5	0.060	1kc7A	0.295	8.75	0.034	0.475	2.7.9.1	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	0.38	2h9tH	0.269	1.73	0.360	0.276	1.20	III	complex1.pdb.gz	54,55,56,57,59,60,78,152,153,156,157,158,159,171,172,173,174,197,231,250,253,254,255
2	0.13	1ycpH	0.266	1.71	0.373	0.273	0.83	III	complex2.pdb.gz	71,87,136,237,238,239,240,241,243,262,263,264,266
3	0.10	1abiH	0.272	1.70	0.357	0.278	1.14	III	complex3.pdb.gz	65,67,70,71,72,87,91,110,111,112,117,118,119,121,135,136,220,237,238,239,240,241,243,261,262,263,264,266,274
4	0.07	1gj4H	0.271	1.66	0.359	0.277	0.93	132	complex4.pdb.gz	72,87,88,237,238,239,240,243,261,263,264,266,267,268,273,274
5	0.06	1tbr2	0.274	1.87	0.361	0.282	1.20	III	complex5.pdb.gz	65,67,70,71,72,87,102,104,111,112,113,114,147,239,240,241,242,243,262,263,264,265,266
6	0.06	1eolA	0.282	1.94	0.349	0.291	1.19	III	complex6.pdb.gz	65,70,71,87,110,111,112,113,120,136,237,238,239,240,241,263,264,266,267
7	0.04	4htc0	0.272	1.83	0.356	0.280	1.10	III	complex7.pdb.gz	65,67,70,87,110,111,112,114,119,133,136,180,220,240,243,262,263,264,265,266,267,269,272
8	0.04	1bth0	0.268	1.87	0.360	0.276	1.01	III	complex8.pdb.gz	71,72,87,88,135,136,238,239,240,241,242,243,262,263,264,266,267
9	0.04	1e0f5	0.272	1.81	0.351	0.280	1.07	III	complex9.pdb.gz	87,130,133,134,135,136,138,183,220,237,238,240,243,262,263,264,265,266,267,269,552
10	0.04	2pv9B	0.273	1.77	0.350	0.281	0.84	III	complex10.pdb.gz	70,71,72,87,136,237,238,240,241,243,262,263,264,266

	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.