D-I-TASSER Q9NPI5-D1

D-I-TASSER results for Q9NPI5-D1

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

Input Sequence in FASTA format

>Q9NPI5 (230 residues)
MKLIVGIGGMTNGGKTTLTNSLLRALPNCCVIHQDDFFKPQDQIAVGEDGFKQWDVLESL
DMEAMLDTVQAWLSSPQKFARAHGVSVQPEASDTHILLLEGFLLYSYKPLVDLYSRRYFL
TVPYEECKWRRSTRNYTVPDPPGLFDGHVWPMYQKYRQEMEANGVEVVYLDGMKSREELF
REVLEDIQNSLLNRSQESAPSPARPARTQGPGRGCGHRTARPAASQQDSM

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MKLIVGIGGMTNGGKTTLTNSLLRALPNCCVIHQDDFFKPQDQIAVGEDGFKQWDVLESLDMEAMLDTVQAWLSSPQKFARAHGVSVQPEASDTHILLLEGFLLYSYKPLVDLYSRRYFLTVPYEECKWRRSTRNYTVPDPPGLFDGHVWPMYQKYRQEMEANGVEVVYLDGMKSREELFREVLEDIQNSLLNRSQESAPSPARPARTQGPGRGCGHRTARPAASQQDSM
Prediction	CCSSSSSSCCCCCCHHHHHHHHHHHCCCCSSSSCCCCCCCHHHCCHHHHCCCCCCCCCCCCHHHHHHHHHHHHHCCCSSSSSCCCCCCSSCCCCCSSSSSCCCCCCCHHHHHHCCSSSSSCCCHHHHHHHHHHCCCCCCCCHHHHHHHHCHHHHHHHHHHHHHCCSSSSCCCCCCHHHHHHHHHHHHHHHHHHHCHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	97899996899987899999999981984797546777895449345508887788202479999999999982995687620465201136885799932411279779986581443048989999999864799888078898772277999999998629789957999899999999999999999984211266610024566754567753237888887889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MKLIVGIGGMTNGGKTTLTNSLLRALPNCCVIHQDDFFKPQDQIAVGEDGFKQWDVLESLDMEAMLDTVQAWLSSPQKFARAHGVSVQPEASDTHILLLEGFLLYSYKPLVDLYSRRYFLTVPYEECKWRRSTRNYTVPDPPGLFDGHVWPMYQKYRQEMEANGVEVVYLDGMKSREELFREVLEDIQNSLLNRSQESAPSPARPARTQGPGRGCGHRTARPAASQQDSM
Prediction	33000000323011011004202620550020212211335752424654333131020221420151044026354132322325434416433000000010032640151020122140434112211134525274134202420230054105203730210010436442430142005302630474167534534645445444543434324454456766
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCSSSSSSCCCCCCHHHHHHHHHHHCCCCSSSSCCCCCCCHHHCCHHHHCCCCCCCCCCCCHHHHHHHHHHHHHCCCSSSSSCCCCCCSSCCCCCSSSSSCCCCCCCHHHHHHCCSSSSSCCCHHHHHHHHHHCCCCCCCCHHHHHHHHCHHHHHHHHHHHHHCCSSSSCCCCCCHHHHHHHHHHHHHHHHHHHCHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MKLIVGIGGMTNGGKTTLTNSLLRALPNCCVIHQDDFFKPQDQIAVGEDGFKQWDVLESLDMEAMLDTVQAWLSSPQKFARAHGVSVQPEASDTHILLLEGFLLYSYKPLVDLYSRRYFLTVPYEECKWRRSTRNYTVPDPPGLFDGHVWPMYQKYRQEMEANGVEVVYLDGMKSREELFREVLEDIQNSLLNRSQESAPSPARPARTQGPGRGCGHRTARPAASQQDSM

5b3fA

0.12

0.10

3.51

1.17

DEthreader

LVYLIGVAGDSGSGKSTFTRAISDIFGLVSSITVDDYHL---YDRKTRSEGITPLLHTANNLKLLEENLMDLKGRT-IQKPVGEPELFS-PT-K-FIIIEGLHPYATKSLRALYDYTIFVDPERDVKYDWKIRRDNEVLREILQREPDYFQYVFPQRE-V-----ADAVIQISGNVRGTDLVRLILSWQIINGRIALSN-------------------------------

2p0eA

0.54

0.42

12.17

1.18

SPARKS-K

KTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNEK----------SAISCWESARHSVVSTDQEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPY-LKYRQE-QDITWEVVYLDGTKSEEDLFLQVYEDLIQEL---------------------------------------

6h7gA

0.13

0.10

3.63

0.68

MapAlign

KTVVIGLAADSGCGKSTFMRRMTSIFDMTTVICLDDYHCLDRNG--RKVKGVTALAPEAQNFDLMYNQVKALKVDKPIYNHVSGLIDAPEIESPPILVIEGLHPFYDKRVAELLDFKIYLDISDDIKFAWKIQRDMALESIKSSIKPDFDAYIDPQKKDA------DMIIQVLNGTGLFQTIVGLKVREVYERIV-----------------------------------

1xrjB

0.16

0.13

4.47

0.54

CEthreader

EPFLIGVSGGTASGKSSVCAKIVQLLGQVVILSQDSFYRVLTSEQKALKGQFNFDHPDAFDNELILKTLKEITVQIPVYDFVSHSRKTVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRGRDLEQILSQYITFVKPAFEEFCLPTKK--YADVIIPRGADNLVAINLIVQHIQDILNG-------------------------------------

3asyA

0.21

0.17

5.40

1.28

MUSTER

KPFVIGIAGGTASGKTTLAQALARTLGRVALLPMDHYYKDLGHLPLEERLRVNYDHPDAFDLALYLEHAQALLRGLPVEMPVYDFRAYTPVRPAPVVILEGILVLYPKELRDLMDLKVFVDADADERFIRRLKRDRSLEGVVAQYLEQVKPMHLHFVEPTKRYA-DVIVPRGGQN-PVALEMLAAKALAR----------------------------------------

2p0eA

0.54

0.42

12.17

1.09

HHsearch

KTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNEK---SAISCWESA-RHSVVS------TDQEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWP-YLKYRQEQ-DITWEVVYLDGTKSEEDLFLQVYEDLIQEL---------------------------------------

2p0eA

0.54

0.42

12.04

1.62

FFAS-3D

-TFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNEKSAISCWESARHSVV----------STDQEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWP-YLKYRQE-QDITWEVVYLDGTKSEEDLFLQVYEDLIQEL---------------------------------------

2p0eA

0.48

0.36

10.50

0.60

EigenThreader

KTFIIGISGVTNSGKTTLAKNLQK-HLPNCSISQDDFFKPESEIETDKNGFLQYDVL--EAL------------NEKSAISCWESARHSVQEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPYLKYRQEQDI--TWEVVYLDGTKSEEDLFLQVYEDLIQEL---------------------------------------

2p0eA

0.56

0.44

12.77

1.51

CNFpred

KTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVS---------EEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQEL---------------------------------------

1xrjB

0.15

0.12

3.97

1.17

DEthreader

EPFLIGVSGGTASGKSSVCAKIVQLLQQVVILSQDSFYRVLTSEQKAKAKGFNFDHPDAFDNELILKTLKEITEKTVQIPV-KEETVTVY-P-ADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRIRQILSQYIFVKPAFEEFCLPTKK-Y-----ADVIIPR-G-A-DNLVAINLIVQHIQD-ILN--G-------------------------------

(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	0.8092

(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	5b3fA	0.68	3.06	0.133	0.817	model1_5b3fA.pdb.gz
2	1xrjB	0.68	3.05	0.151	0.796	model1_1xrjB.pdb.gz
3	3asyA	0.67	3.01	0.203	0.783	model1_3asyA.pdb.gz
4	2p0eA	0.66	2.17	0.494	0.730	model1_2p0eA.pdb.gz
5	3tqcA	0.66	2.89	0.188	0.765	model1_3tqcA.pdb.gz
6	6h7gA	0.65	3.23	0.119	0.800	model1_6h7gA.pdb.gz
7	1a7jA	0.65	3.60	0.089	0.822	model1_1a7jA.pdb.gz
8	2zsaA	0.65	3.05	0.165	0.765	model1_2zsaA.pdb.gz
9	1esmA	0.64	3.10	0.167	0.756	model1_1esmA.pdb.gz
10	2ga8A	0.62	2.99	0.160	0.735	model1_2ga8A.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	0.86	heterocyclic compound binding
GO:0097159	0.86	organic cyclic compound binding
GO:0036094	0.85	small molecule binding
GO:0003824	0.85	catalytic activity
GO:0035639	0.84	purine ribonucleoside triphosphate binding
GO:0032555	0.84	purine ribonucleotide binding
GO:0032550	0.84	purine ribonucleoside binding
GO:0005524	0.83	ATP binding
GO:0016740	0.81	transferase activity
GO:0016301	0.76	kinase activity
GO:0019205	0.73	nucleobase-containing compound kinase activity
GO:0004849	0.66	uridine kinase activity
GO:0043167	0.59	ion binding
GO:0046872	0.58	metal ion binding
GO:0016773	0.53	phosphotransferase activity, alcohol group as acceptor
GO:0019201	0.52	nucleotide kinase activity
GO:0046983	0.50	protein dimerization 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	0.94	single-organism process
GO:0009987	0.92	cellular process
GO:0044763	0.90	single-organism cellular process
GO:0008152	0.89	metabolic process
GO:0071704	0.87	organic substance metabolic process
GO:0044238	0.87	primary metabolic process
GO:0044281	0.85	small molecule metabolic process
GO:0044237	0.85	cellular metabolic process
GO:0034641	0.84	cellular nitrogen compound metabolic process
GO:0006139	0.83	nucleobase-containing compound metabolic process
GO:1901564	0.82	organonitrogen compound metabolic process
GO:0055086	0.81	nucleobase-containing small molecule metabolic process
GO:1901135	0.80	carbohydrate derivative metabolic process
GO:0009058	0.80	biosynthetic process
GO:1901566	0.79	organonitrogen compound biosynthetic process
GO:1901362	0.79	organic cyclic compound biosynthetic process
GO:0018130	0.79	heterocycle biosynthetic process
GO:0044711	0.78	single-organism biosynthetic process
GO:0009116	0.78	nucleoside metabolic process
GO:0044271	0.73	cellular nitrogen compound biosynthetic process
GO:0034654	0.72	nucleobase-containing compound biosynthetic process
GO:1901137	0.70	carbohydrate derivative biosynthetic process
GO:0072527	0.69	pyrimidine-containing compound metabolic process
GO:0072528	0.68	pyrimidine-containing compound biosynthetic process
GO:0009163	0.68	nucleoside biosynthetic process
GO:0006213	0.68	pyrimidine nucleoside metabolic process
GO:0046134	0.67	pyrimidine nucleoside biosynthetic process
GO:0008655	0.66	pyrimidine-containing compound salvage
GO:0043097	0.65	pyrimidine nucleoside salvage
GO:0006206	0.65	pyrimidine nucleobase metabolic 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:0044444	0.89	cytoplasmic part
GO:0005829	0.85	cytosol
GO:0005737	0.55	cytoplasm

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	0.216	2jeoA	0.678	3.09	0.151	0.804	2.7.1.48	116,167
2	0.212	1rkbA	0.603	2.81	0.159	0.713	2.7.4.3	14,16,36
3	0.159	2grjG	0.553	2.93	0.148	0.643	2.7.1.24	14
4	0.093	1khtB	0.591	3.03	0.092	0.700	2.7.4.3	13
5	0.090	1kofA	0.583	2.79	0.127	0.687	2.7.1.12	14,104,105

	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	0.65	2p0eA	0.688	2.15	0.500	0.756	1.37	PO4	complex1.pdb.gz	12,13,14,15,16
2	0.53	2ql6D	0.703	1.83	0.497	0.761	1.71	ADP	complex2.pdb.gz	12,13,14,15,16,17,130,174,176
3	0.15	2qszA	0.689	2.12	0.494	0.756	1.16	UUU	complex3.pdb.gz	11,15,16,35,38,54,55,102,131
4	0.06	1udwA	0.682	2.89	0.152	0.800	0.86	CTP	complex4.pdb.gz	11,12,13,14,15,16,38,54,55,100,102,131,134,140

	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.