D-I-TASSER Q14568

D-I-TASSER results for Q14568

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Summary of the Protein

Uniprot ID: Q14568
Protein Name: Heat shock protein HSP 90-alpha A2
Gene Name: HSP90AA2P

Input Sequence in FASTA format

>Q14568 (343 residues)
MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIW
YESLTDPSKLDSGKELHINLIPNKQDQTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME
ALQAGADISMIGQFGVSFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGERM
GRGTKVILHLKEDQTEYLEEQRIKEIVKKHSQLIGYPITLFVEKECDKEVSDDETEEKED
KEEEKEKEEKESKDKPEIEDVGSDEEEEKKDGDKKKKKTKEKYIDQEELNKTKPIWTRNP
DDITNEEYGEFCKNLTNDWEDHLAVKHFSVEGQLEFRALLFVP

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 AttentionPotential. 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	Q14568-D1	1-290	290		MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIWYESLTDPSKLDSGKELHINLIPNKQDQTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVSFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGERMGRGTKVILHLKEDQTEYLEEQRIKEIVKKHSQLIGYPITLFVEKECDKEVSDDETEEKEDKEEEKEKEEKESKDKPEIEDVGSDEEEEKKDGDKKKKKTKEKYIDQEELN
2	Q14568-D2	291-343	53		KTKPIWTRNPDDITNEEYGEFCKNLTNDWEDHLAVKHFSVEGQLEFRALLFVP

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.86

(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 AttentionPotential, 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	5fwkA	0.72	2.78	0.801	0.796	model1_5fwkA.pdb.gz
2	2cg9B	0.70	2.77	0.596	0.781	model1_2cg9B.pdb.gz
3	6xg6A	0.67	2.50	0.360	0.732	model1_6xg6A.pdb.gz
4	4ipeA	0.67	2.52	0.376	0.729	model1_4ipeA.pdb.gz
5	3pehA	0.66	1.99	0.451	0.700	model1_3pehA.pdb.gz
6	7c7cA	0.61	2.85	0.331	0.688	model1_7c7cA.pdb.gz
7	2iopA	0.57	3.13	0.328	0.647	model1_2iopA.pdb.gz
8	2o1uA	0.56	3.05	0.436	0.624	model1_2o1uA.pdb.gz
9	3zkbA	0.55	3.56	0.135	0.665	model1_3zkbA.pdb.gz
10	4xe2A	0.53	2.21	0.577	0.569	model1_4xe2A.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	0.61	heterocyclic compound binding
GO:0097159	0.61	organic cyclic compound 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:0050896	0.96	response to stimulus
GO:0006950	0.77	response to stress
GO:0009628	0.75	response to abiotic stimulus
GO:0042221	0.74	response to chemical
GO:0009266	0.72	response to temperature stimulus
GO:0009408	0.70	response to heat
GO:0009409	0.68	response to cold
GO:0046677	0.67	response to antibiotic
GO:0009987	0.56	cellular 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	0.96	organelle
GO:0043229	0.95	intracellular organelle
GO:0043227	0.95	membrane-bounded organelle
GO:0043231	0.93	intracellular membrane-bounded organelle
GO:0005737	0.87	cytoplasm
GO:0005634	0.86	nucleus

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	0.064	1m7xB	0.359	5.76	0.027	0.542	2.4.1.18	120
2	0.060	1mswD	0.325	7.22	0.045	0.589	2.7.7.6	NA
3	0.060	2b3xA	0.345	7.14	0.042	0.621	4.2.1.3	NA
4	0.060	2ow6A	0.360	6.60	0.035	0.618	3.2.1.114	NA
5	0.060	1q16A	0.345	7.65	0.038	0.662	1.7.99.4	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	0.92	3bmyA	0.535	2.05	0.858	0.566	1.78	CXZ	complex1.pdb.gz	48,51,54,55,58,93,96,97,98,138,184,186
2	0.91	3rlpA	0.538	2.24	0.843	0.574	1.86	3RP	complex2.pdb.gz	51,52,55,93,96,97,98,106,107,138,139
3	0.90	3o0iA	0.525	1.86	0.870	0.554	1.70	P54	complex3.pdb.gz	51,54,55,93,98,138,162
4	0.90	2yejA	0.525	1.86	0.865	0.554	1.94	ZZ3	complex4.pdb.gz	51,52,55,93,97,98
5	0.90	3hz5A	0.525	1.87	0.870	0.554	1.50	Z64	complex5.pdb.gz	51,55,93,98,103,135,136,138,139,162,184
6	0.83	3hyzB	0.532	1.71	0.880	0.557	1.59	42C	complex6.pdb.gz	51,55,93,98,106,107,184
7	0.82	1uygA	0.525	1.87	0.870	0.554	1.53	PU2	complex7.pdb.gz	51,55,93,96,97,98,150,162,184
8	0.81	2ye5A	0.526	1.90	0.865	0.554	1.33	2A7	complex8.pdb.gz	48,51,98,107,184,186
9	0.71	2cg9B	0.704	2.77	0.596	0.781	1.49	ATP	complex9.pdb.gz	47,51,55,93,97,98,106,113,114,132,133,134,135,136,137,138,184
10	0.65	2ygeA	0.537	1.95	0.580	0.569	1.42	GMY	complex10.pdb.gz	51,52,54,55,58,93,96,98,106,107,112,135,136,137,138,184,186

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.