D-I-TASSER Q6AI14

D-I-TASSER results for Q6AI14

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

Summary of the Protein

Uniprot ID: Q6AI14
Protein Name: Sodium/hydrogen exchanger 4
Gene Name: SLC9A4

Input Sequence in FASTA format

>Q6AI14 (798 residues)
MALQMFVTYSPWNCLLLLVALECSEASSDLNESANSTAQYASNAWFAAASSEPEEGISVF
ELDYDYVQIPYEVTLWILLASLAKIGFHLYHRLPGLMPESCLLILVGALVGGIIFGTDHK
SPPVMDSSIYFLYLLPPIVLEGGYFMPTRPFFENIGSILWWAVLGALINALGIGLSLYLI
CQVKAFGLGDVNLLQNLLFGSLISAVDPVAVLAVFEEARVNEQLYMMIFGEALLNDGITV
VLYNMLIAFTKMHKFEDIETVDILAGCARFIVVGLGGVLFGIVFGFISAFITRFTQNISA
IEPLIVFMFSYLSYLAAETLYLSGILAITACAVTMKKYVEENVSQTSYTTIKYFMKMLSS
VSETLIFIFMGVSTVGKNHEWNWAFICFTLAFCQIWRAISVFALFYISNQFRTFPFSIKD
QCIIFYSGVRGAGSFSLAFLLPLSLFPRKKMFVTATLVVIYFTVFIQGITVGPLVRYLDV
KKTNKKESINEELHIRLMDHLKAGIEDVCGHWSHYQVRDKFKKFDHRYLRKILIRKNLPK
SSIVSLYKKLEMKQAIEMVETGILSSTAFSIPHQAQRIQGIKRLSPEDVESIRDILTSNM
YQVRQRTLSYNKYNLKPQTSEKQAKEILIRRQNTLRESMRKGHSLPWGKPAGTKNIRYLS
YPYGNPQSAGRDTRAAGFSDDDSSDPGSPSITFSACSRIGSLQKQEAQEIIPMKSLHRGR
KAFSFGYQRNTSQEEYLGGVRRVALRPKPLFHAVDEEGESGGESEGKASLVEVRSRWTAD
HGHGRDHHRSHSPLLQKK

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	Q6AI14-D1	1-798	798		MALQMFVTYSPWNCLLLLVALECSEASSDLNESANSTAQYASNAWFAAASSEPEEGISVFELDYDYVQIPYEVTLWILLASLAKIGFHLYHRLPGLMPESCLLILVGALVGGIIFGTDHKSPPVMDSSIYFLYLLPPIVLEGGYFMPTRPFFENIGSILWWAVLGALINALGIGLSLYLICQVKAFGLGDVNLLQNLLFGSLISAVDPVAVLAVFEEARVNEQLYMMIFGEALLNDGITVVLYNMLIAFTKMHKFEDIETVDILAGCARFIVVGLGGVLFGIVFGFISAFITRFTQNISAIEPLIVFMFSYLSYLAAETLYLSGILAITACAVTMKKYVEENVSQTSYTTIKYFMKMLSSVSETLIFIFMGVSTVGKNHEWNWAFICFTLAFCQIWRAISVFALFYISNQFRTFPFSIKDQCIIFYSGVRGAGSFSLAFLLPLSLFPRKKMFVTATLVVIYFTVFIQGITVGPLVRYLDVKKTNKKESINEELHIRLMDHLKAGIEDVCGHWSHYQVRDKFKKFDHRYLRKILIRKNLPKSSIVSLYKKLEMKQAIEMVETGILSSTAFSIPHQAQRIQGIKRLSPEDVESIRDILTSNMYQVRQRTLSYNKYNLKPQTSEKQAKEILIRRQNTLRESMRKGHSLPWGKPAGTKNIRYLSYPYGNPQSAGRDTRAAGFSDDDSSDPGSPSITFSACSRIGSLQKQEAQEIIPMKSLHRGRKAFSFGYQRNTSQEEYLGGVRRVALRPKPLFHAVDEEGESGGESEGKASLVEVRSRWTADHGHGRDHHRSHSPLLQKK

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.702

(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	4cz8A	0.45	2.98	0.174	0.484	model1_4cz8A.pdb.gz
2	4czbA	0.45	3.10	0.193	0.487	model1_4czbA.pdb.gz
3	4bwzA	0.41	3.91	0.116	0.474	model1_4bwzA.pdb.gz
4	1zcdA	0.36	4.36	0.099	0.417	model1_1zcdA.pdb.gz
5	3zuxA	0.32	4.41	0.066	0.373	model1_3zuxA.pdb.gz
6	4n7wA	0.31	4.62	0.076	0.372	model1_4n7wA.pdb.gz
7	5a22A	0.30	9.05	0.035	0.516	model1_5a22A.pdb.gz
8	5a1sA	0.30	5.16	0.041	0.367	model1_5a1sA.pdb.gz
9	2cb1A	0.19	7.11	0.027	0.268	model1_2cb1A.pdb.gz
10	3s2cA	0.17	7.05	0.043	0.244	model1_3s2cA.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:0022890	1.00	inorganic cation transmembrane transporter activity
GO:0015385	0.99	sodium:proton antiporter activity
GO:0015079	0.70	potassium ion transmembrane transporter activity
GO:0015386	0.67	potassium:proton antiporter 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:0044699	0.90	single-organism process
GO:0065007	0.88	biological regulation
GO:0009987	0.88	cellular process
GO:0044763	0.85	single-organism cellular process
GO:0051179	0.82	localization
GO:0065008	0.81	regulation of biological quality
GO:0006810	0.81	transport
GO:0042592	0.80	homeostatic process
GO:0055067	0.79	monovalent inorganic cation homeostasis
GO:0006885	0.76	regulation of pH
GO:0006811	0.73	ion transport
GO:0006812	0.72	cation transport
GO:0015672	0.71	monovalent inorganic cation transport
GO:0030003	0.70	cellular cation homeostasis
GO:0030001	0.70	metal ion transport
GO:0030641	0.69	regulation of cellular pH
GO:0055085	0.68	transmembrane transport
GO:0006814	0.68	sodium ion transport
GO:0098662	0.63	inorganic cation transmembrane transport
GO:0035725	0.62	sodium ion transmembrane transport
GO:1990118	0.55	sodium ion import into cell
GO:0051453	0.54	regulation of intracellular pH
GO:0098719	0.53	sodium ion import across plasma 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 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:0016020	0.93	membrane
GO:0005886	0.81	plasma membrane
GO:0044424	0.59	intracellular part
GO:0044444	0.51	cytoplasmic 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	0.060	1t3tA	0.244	8.63	0.031	0.387	6.3.5.3	NA
2	0.060	3ffzA	0.242	8.73	0.041	0.396	3.4.24.69	NA
3	0.060	1e1cA	0.241	8.52	0.033	0.384	5.4.99.2	NA
4	0.060	1ynnJ	0.144	6.47	0.057	0.197	2.7.7.6	NA
5	0.060	3gtgB	0.248	8.30	0.024	0.385	2.7.7.6	329

	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	2y0pD	0.250	8.96	0.026	0.416	0.13	ACO	complex1.pdb.gz	429,430,432,433
2	0.01	1xmvA	0.147	6.25	0.033	0.197	0.26	ADP	complex2.pdb.gz	134,135,136,137,138,139
3	0.01	3cmvA	0.253	8.51	0.031	0.395	0.24	ANP	complex3.pdb.gz	99,100,101,102,103
4	0.01	3cmvE	0.247	8.19	0.023	0.380	0.23	ANP	complex4.pdb.gz	108,109,110,111
5	0.01	3cmvC	0.218	8.89	0.030	0.357	0.17	ANP	complex5.pdb.gz	107,108,109,110
6	0.01	3cmvC	0.218	8.89	0.030	0.357	0.30	ANP	complex6.pdb.gz	104,105,106,107,108,109
7	0.01	2xtaA	0.209	9.05	0.023	0.346	0.17	ACO	complex7.pdb.gz	104,108,110,457
8	0.01	3cmvF	0.217	8.92	0.032	0.356	0.23	ANP	complex8.pdb.gz	103,104,105,106,107,108

	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.