D-I-TASSER A6NHZ5-D3

D-I-TASSER results for A6NHZ5-D3

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

Input Sequence in FASTA format

>A6NHZ5 (213 residues)
PGALRKLEVVHNVRLHAGHVQQLLAQVGFPRLASLTLPTKAFDAPPTYASTPDGEDPLLA
SIARELSKMAQLTELSVAFSTLTGKIPTLLGPLQTPLRVLDLANCALNHTDMAFLADCAH
AAHLEVLDLSGHNLVSLYPSTFFRLLSQASRTLRILTLEECGIVDSHVGMLILGLSPCHR
LRQLKFLGNPLSARALRRLFTALCELPELRCIE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| PGALRKLEVVHNVRLHAGHVQQLLAQVGFPRLASLTLPTKAFDAPPTYASTPDGEDPLLASIARELSKMAQLTELSVAFSTLTGKIPTLLGPLQTPLRVLDLANCALNHTDMAFLADCAHAAHLEVLDLSGHNLVSLYPSTFFRLLSQASRTLRILTLEECGIVDSHVGMLILGLSPCHRLRQLKFLGNPLSARALRRLFTALCELPELRCIE
Prediction	CCCCCSSSCCSSSCCCCCCCHHHHHHCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCSSCCCCHHHCCCCCCCSSSCCCCCCCCCCCHHHHCCCCCCCSSSCCCCCCCCCCCCHHHCCCCCCCCCSSSCCCCSCCCCCCHHHHHHHHHHCCCCCSSSCCCCCCCCCCCCCHHHHHCCCCCCCSSSCCCCCCCCCCCHHHHHHHCCCCCCSSCC
Confidence	944231212005405688760123331377667773722316888421236544462113259767058899888785885689664667315788986877688688987301231777234986878898156989689999876115779889888999878756511055347999998978299487853379998604798661169
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| PGALRKLEVVHNVRLHAGHVQQLLAQVGFPRLASLTLPTKAFDAPPTYASTPDGEDPLLASIARELSKMAQLTELSVAFSTLTGKIPTLLGPLQTPLRVLDLANCALNHTDMAFLADCAHAAHLEVLDLSGHNLVSLYPSTFFRLLSQASRTLRILTLEECGIVDSHVGMLILGLSPCHRLRQLKFLGNPLSARALRRLFTALCELPELRCIE
Prediction	773444130021040325314320530313302304034320403331331444414133641430140533432230303041303510443444032010230333241152024143043032010240304141153034015422430424334414232430310031014054453135355502152046004302606544338
	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

CCCCCSSSCCSSSCCCCCCCHHHHHHCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCSSCCCCHHHCCCCCCCSSSCCCCCCCCCCCHHHHCCCCCCCSSSCCCCCCCCCCCCHHHCCCCCCCCCSSSCCCCSCCCCCCHHHHHHHHHHCCCCCSSSCCCCCCCCCCCCCHHHHHCCCCCCCSSSCCCCCCCCCCCHHHHHHHCCCCCCSSCC
PGALRKLEVVHNVRLHAGHVQQLLAQVGFPRLASLTLPTKAFDAPPTYASTPDGEDPLLASIARELSKMAQLTELSVAFSTLTGKIPTLLGPLQTPLRVLDLANCALNHTDMAFLADCAHAAHLEVLDLSGHNLVSLYPSTFFRLLSQASRTLRILTLEECGIVDSHVGMLILGLSPCHRLRQLKFLGNPLSARALRRLFTALCELPELRCIE

5irlA2

0.20

0.18

5.85

1.33

DEthreader

RGACKALYLRDNN-ISDRGICKLIEHAHCEQLQKLALFNNK----------------LTDGCAHSVAQLKQFLALRLGNNHITAEAQVLAEGLNSSLQFLGFWGNKVGDKGAQALAEALDHQSLKWLSLVGNNIGSVGAQALASMLEKN-VALEELCLAANHLQD-AGVCSAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVL

5gijB2

0.17

0.15

4.95

2.10

SPARKS-K

LPELTTLFLWNNNF----TGVLPHKLGSNGKLETMDVPSSLCHGNKLYKLIL-FSNMFEGELPKSLTRCESLWRFRSQNNRLNGTIPIGFGSLRN-LTFVDLSNNRFTDQIPADFATA---PVLQYLNLSTNFFHRKLPENIWKA-----PNLQIFSASFSNLIGE----IPN-YVGCKSFYRIELQGNSLNGTIPW----DIGHCEKLLSLN

5irlA2

0.21

0.19

6.11

0.47

MapAlign

LGACKALYLRDNNISDRGICKLIEHALHCEQLQKLALFNN----------------KLTDSVAQLLACKQNFLALRLGNNHITAGALAGLRDN-SSLQFLGFWGNKVGDKGAQALAEASDHQSLKWLSLVGNNIGSVGAQALASMLEK-NVALEELCLAANHLQDAGVCSLAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVW

5irlA

0.20

0.19

6.14

0.36

CEthreader

LGACKALYLRDNNISDRGICKLIEHALHCEQLQKLALFNNKLT------------DGCAHSVAQLLACKQNFLALRLGNNHITAEGAQVLAEGNSSLQFLGFWGNKVGDKGAQALAELSDHQSLKWLSLVGNNIGSVGAQALASMLEKN-VALEELCLAANHLQDAGVCSLAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVW

3rgxA3

0.22

0.21

6.50

1.36

MUSTER

SASLLTLDLSSNNF--SGPILPNLCQNPKNTLQELYLPPTLSNCSELVSLH-LSFNYLSGTIPSSLGSLSKLRDLKLWLNMLEGEIPQELMYV-KTLETLILDFNDLTGEIPSGLSN---CTNLNWISLSNNRLTGEIPKWIGRL-----ENLAILKLSNNSFS----GNIPAELGDCRSLIWLDLNTNLFNGTIPAAMFKQSGKIANFRYVY

6g9lA

0.27

0.23

7.21

0.73

HHsearch

GVHLQKLSINNEGTKL----IVLNSLKKMVNLTELELPHSIFSLHNLQEID-LKDNNLKT-IEESFQHLHRLTCLKLWYNHIA-YIPIQIGNL-TNLERLYLNRNKIE-KIPTQLFYCR---KLRYLDLSHNNLT-FLPADIGLL-----QNLQNLAVTANRIE-----ALPPELFQCRKLRALHLGNNVLQ-SLPSRV----GELTNLTQIE

4j0mA4

0.21

0.18

5.81

1.45

FFAS-3D

GFAPSSLQSLTTVDLSYNILSDKIPSDFPASLKYLDLT----------------HNNLSGDFSDSFGICGNLTFFSLSQNNLSGDFPITLPNC-KFLETLNISRNNLAGKIPN-GEYWGSFQNLKQLSLAHNRLSGEIPPELSLLCK----TLVILDLSGNTFS----GELPSQFTACVWLQNLNLGNNYLSGDFLNTVVSKITGITYLYV--

1k5gL

0.20

6.31

0.73

EigenThreader

KKDLEIAEFSDIFTGRVKDRLLLQALLKCPKLHTVRLSD---NAFGPLEHNNGLGPQAGAKIARALQELAPLRSIICGRNRLENGSMKEWAKTHRLLHTVKMVQNGIRPEGIEHLLLEAYCQELKVLDLQDNTFTHLGSSALAIALK-SWPNLRELGLNDCLLSARGAAAVVDAFSKLIGLQTLRLQYNEIELDAVRTLKTVIDEKMLLFLEL

4r5dA

0.19

6.04

5.36

CNFpred

LASLTTLNLSNNQLTSLPQ----GVFERLTNLTTLNLS-VFERLTNLTTLNLS-NNQLTSLPQGVFERLTSLTTLNLSNNQLTSLPDGVFERLT-NLKTLNLSNNQLTKEACRAVANALQAASLHELHLSNNNIGEEGAAELVEALLHPGSTLETLDLSNCNLTKEACREIARALKQATTLHELHLSNNNIGEEGAAELVEALLPGSTLETLD

5irlA

0.20

0.18

5.85

1.33

DEthreader

RGACKALYLRDNN-ISDRGICKLIEHAHCEQLQKLALFNNK----------------LTDGCAHSVAQLKQFLALRLGNNHITAEAQVLAEGLNSSLQFLGFWGNKVGDKGAQALAEALDHQSLKWLSLVGNNIGSVGAQALASMLEKN-VALEELCLAANHLQD-AGVCSAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVL

(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	0.845

(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	4r5dA	0.86	2.11	0.204	0.967	model1_4r5dA.pdb.gz
2	5irlA2	0.81	2.12	0.189	0.920	model1_5irlA2.pdb.gz
3	1dfjI	0.81	2.26	0.227	0.930	model1_1dfjI.pdb.gz
4	1k5gL	0.81	2.85	0.167	0.977	model1_1k5gL.pdb.gz
5	4j0mA	0.80	2.27	0.179	0.915	model1_4j0mA.pdb.gz
6	4perA	0.80	2.44	0.167	0.930	model1_4perA.pdb.gz
7	5a5cA	0.79	2.19	0.178	0.897	model1_5a5cA.pdb.gz
8	2o6qA	0.79	2.42	0.185	0.915	model1_2o6qA.pdb.gz
9	4z63A	0.79	2.33	0.172	0.901	model1_4z63A.pdb.gz
10	4v2cA	0.79	2.37	0.201	0.911	model1_4v2cA.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:0003824	0.81	catalytic activity
GO:0016740	0.80	transferase 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:0044260	1.00	cellular macromolecule metabolic process
GO:0044238	1.00	primary metabolic process
GO:0019538	0.78	protein metabolic process
GO:0006464	0.77	cellular protein modification process
GO:0065007	0.75	biological regulation
GO:0050789	0.74	regulation of biological process
GO:0044699	0.74	single-organism process
GO:0050794	0.70	regulation of cellular process
GO:0044767	0.69	single-organism developmental process
GO:1901360	0.63	organic cyclic compound metabolic process
GO:0044763	0.63	single-organism cellular process
GO:0006725	0.63	cellular aromatic compound metabolic process
GO:0048583	0.62	regulation of response to stimulus
GO:0018345	0.62	protein palmitoylation
GO:0080090	0.58	regulation of primary metabolic process
GO:0060255	0.58	regulation of macromolecule metabolic process
GO:0031323	0.58	regulation of cellular metabolic process
GO:0016043	0.57	cellular component organization
GO:0007165	0.56	signal transduction
GO:0048869	0.52	cellular developmental process
GO:0050896	0.51	response to stimulus
GO:0032501	0.51	multicellular organismal process
GO:0048518	0.50	positive regulation of biological process
GO:0044707	0.50	single-multicellular organism process
GO:0007166	0.50	cell surface receptor signaling pathway

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	0.99	cell part
GO:0016020	0.98	membrane
GO:0005886	0.82	plasma membrane
GO:0044424	0.80	intracellular part
GO:0044425	0.69	membrane part
GO:0031224	0.68	intrinsic component of membrane
GO:0016021	0.66	integral component of membrane
GO:0043226	0.61	organelle
GO:0043227	0.60	membrane-bounded organelle
GO:0005737	0.55	cytoplasm
GO:0043229	0.53	intracellular organelle
GO:0043231	0.52	intracellular membrane-bounded organelle
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	1ib4A	0.560	4.75	0.072	0.859	3.2.1.15	43
2	0.060	1czfA	0.548	5.35	0.080	0.892	3.2.1.15	NA
3	0.060	1ogoX	0.566	5.10	0.061	0.897	3.2.1.11	NA
4	0.060	1vblA	0.608	4.50	0.051	0.911	4.2.2.2	NA
5	0.060	1qjvA	0.578	4.88	0.055	0.915	3.1.1.11	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	0.09	3rg1A	0.748	2.92	0.145	0.906	0.68	UUU	complex1.pdb.gz	78,79,101,103,128,130,157
2	0.04	1z7x2	0.792	2.41	0.198	0.925	0.44	III	complex2.pdb.gz	74,78,101,103,157,183,188,190,191
3	0.03	3rg1M	0.748	2.88	0.151	0.901	0.42	UUU	complex3.pdb.gz	84,106,108,133,160
4	0.03	3rg1M	0.748	2.88	0.151	0.901	0.60	UUU	complex4.pdb.gz	85,108,109,135,136,161
5	0.03	2z7xB	0.737	3.10	0.146	0.897	0.47	UUU	complex5.pdb.gz	60,82,83,106,132

	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.