D-I-TASSER A6NEC2-D1

D-I-TASSER results for A6NEC2-D1

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

Input Sequence in FASTA format

>A6NEC2 (279 residues)
MWLAAAAPSLARRLLFLGPPPPPLLLLVFSRSSRRRLHSLGLAAMPEKRPFEEYDFVETR
SKDGVCVCVYTPVGKAEQGKFALEVAAKTLPFYKDYFNVPYPLPKIDLIAIADFAAGAME
NWDLVTYRETALLIDPKNSCSSSRQWVALVVGHELAHQWFGNLVTMEWWTHLRLNEGFAS
WIEYLCVDHCFPEYDIWTQFVSADYTRAQELDALDNSHPIEVSVGHPSEVDEIFDAISYS
KGASVIRMLHDYIGDKDFKKGMNMYLTKFQQKNAAAGNL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MWLAAAAPSLARRLLFLGPPPPPLLLLVFSRSSRRRLHSLGLAAMPEKRPFEEYDFVETRSKDGVCVCVYTPVGKAEQGKFALEVAAKTLPFYKDYFNVPYPLPKIDLIAIADFAAGAMENWDLVTYRETALLIDPKNSCSSSRQWVALVVGHELAHQWFGNLVTMEWWTHLRLNEGFASWIEYLCVDHCFPEYDIWTQFVSADYTRAQELDALDNSHPIEVSVGHPSEVDEIFDAISYSKGASVIRMLHDYIGDKDFKKGMNMYLTKFQQKNAAAGNL
Prediction	CSSSSCCCCCCCCSSCCCCCCCCCSSSSSCCCCCCCCCSSSSSSCCCCCCCCCCSSSSSSCCCCSSSSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCCCCCCCCSSSSCCCSSSSCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCCCCSCCCCCHHHHHHHCCHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHCCCCCCCCCC
Confidence	958762887774112477899993899962678876434788842553334442378741699748999967543788899999999999999998599999744648873788878655664211523126428999999999889998999887532477413677332422258888999998887356534368999999999999755678887353599999999726552300399999999998588999999999999828888872119
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MWLAAAAPSLARRLLFLGPPPPPLLLLVFSRSSRRRLHSLGLAAMPEKRPFEEYDFVETRSKDGVCVCVYTPVGKAEQGKFALEVAAKTLPFYKDYFNVPYPLPKIDLIAIADFAAGAMENWDLVTYRETALLIDPKNSCSSSRQWVALVVGHELAHQWFGNLVTMEWWTHLRLNEGFASWIEYLCVDHCFPEYDIWTQFVSADYTRAQELDALDNSHPIEVSVGHPSEVDEIFDAISYSKGASVIRMLHDYIGDKDFKKGMNMYLTKFQQKNAAAGNL
Prediction	410000224433322334446532220405522411000000000223434541431335377602010102463373031004003400510272172602240000000010322000010000121300011473144542320020000030001000200040033000110002100220023024415122410243133004302343022033407316303730222013100000200231024510250044006525353144745
	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                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CSSSSCCCCCCCCSSCCCCCCCCCSSSSSCCCCCCCCCSSSSSSCCCCCCCCCCSSSSSSCCCCSSSSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCCCCCCCCSSSSCCCSSSSCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCCCCSCCCCCHHHHHHHCCHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHCCCCCCCCCC
MWLAAAAPSLARRLLFLGPPPPPLLLLVFSRSSRRRLHSLGLAAMPEKRPFEEYDFVETRSKDGVCVCVYTPVGKAEQGKFALEVAAKTLPFYKDYFNVPYPLPKIDLIAIADFAAGAMENWDLVTYRETALLIDPKNSCSSSRQWVALVVGHELAHQWFGNLVTMEWWTHLRLNEGFASWIEYLCVDHCFPEYDIWTQFVSADYTRAQELDALDNSHPIEVSVGHPSEVDEIFDAISYSKGASVIRMLHDYIGDKDFKKGMNMYLTKFQQKNAAAGNL

4kx7A

0.43

0.41

11.99

1.50

DEthreader

DLHV---------TVSISINL-LWLHLTMEFAGLYRTSIAALSNMPVTAVHQ-FDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

2xdtA

0.43

12.60

2.41

SPARKS-K

RILASTQPTAARMAFPCF--DEPAFKASFSIKIRREPRHLAISNMPLVAIISDFESVSKITKSGVKVSVYAVPDKINQADYALDAAVTLLEFYEDYFSIPYPLPKQDLAAIPDFQSGAMENWGLTTYRESALLFDAEKSSASSKLGITMTVAHELAHQWFGNLVTMEWWNDLWLNEGFAKFMEFVSVSVTHPELK-VGDYFFGKCFDAMEVDALNSSHPVSTPVENPAQIREMFDDVSYDKGACILNMLREYLSADAFKSGIVQYLQKHSYKNTKNEDL

4kx7A

0.41

11.94

1.45

MapAlign

FYRTTYTENGRVKSIAATDHEPTDAKATYTISITHPKEYGALSNMPVAKEESVFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

4kx7A

0.42

12.22

0.89

CEthreader

IAATDHEPTDARKSFPCF--DEPNKKATYTISITHPKEYGALSNMPVAKEESVFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

4kx7A

0.43

0.42

12.41

1.87

MUSTER

KSIAAT-PTDARKSFPCFD--EPNKKATYTISITHPKEYGALSNMPVAFAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

4kx7A

0.43

0.42

12.41

2.63

HHsearch

KSIAATEPTDARKSFPCF--DEPNKKATYTISITHPKEYGALSNMPVAKAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

4p8qA3

0.41

0.33

9.61

3.00

FFAS-3D

-----------------------------------------------------MKNLSQDV-NGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHELAHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELSSYEDF-LDARFKTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLLLMLKTYLSEDVFQHAVVLYLHNHSYASIQSDDL

6oiuA

0.25

0.24

7.45

1.65

EigenThreader

LMVTQCEAEGFRRITYFLDRPD----VMSLFKVRLAACPVLLSNGFALVAGD-LKSISQSFMSGRKVSIFSEPEDSSKLTWALESVLKSMKWDEERFGREYDLDVFNVVCAKDFNMGAMENKGLNIFNAALLLADPSTTTDAEYQRILNVVGHEYFHQWTGNRVTCRDWFQLTLKEGLTVFRDQLFTADMCSAAVKRIEDVVFLRSRQFAEDSMAHPIRPETYIA----MDNFYTATVYDKGAEVIRMYHTLLGEAGFRKGMDLYFKRHDGKAVTCDDF

4kx7A

0.42

12.31

2.47

CNFpred

KSIAATDHEDARKSFPCFDEP--NKKATYTISITHPKEYGALSNMPV-FAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDF

2xdtA

0.42

0.41

11.90

1.50

DEthreader

DLLI---------TTKVEITA-IILHVVIHYAGNLKILASTISNMPLSDIISDFESVSKITKSGVKVSVYAVPDKINQADYALDAAVTLLEFYEDYFSIPYPLPKQDLAAIPDFQSGAMENWGLTTYRESALLFDAEKSSASSKLGITMTVAHELAHQWFGNLVTMEWWNDLWLNEGFAKFMEFVSVSVTHPELKVGDYFFG-KCFDAMEVDALNSSHPVSTPVENPAQIREMFDDVSYDKGACILNMLREYLSADAFKSGIVQYLQKHSYKNTKNEDL

(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	0.8831

(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	4kx7A	0.97	1.09	0.419	0.993	model1_4kx7A.pdb.gz
2	2xdtA	0.97	1.08	0.435	0.989	model1_2xdtA.pdb.gz
3	3se6A	0.97	1.07	0.420	0.989	model1_3se6A.pdb.gz
4	4f5cA	0.96	1.30	0.412	0.993	model1_4f5cA.pdb.gz
5	4wz9A	0.95	1.21	0.349	0.975	model1_4wz9A.pdb.gz
6	4p8qA	0.94	1.54	0.367	0.986	model1_4p8qA.pdb.gz
7	3ebgA	0.92	1.81	0.258	0.986	model1_3ebgA.pdb.gz
8	1z5hA	0.92	1.72	0.366	0.979	model1_1z5hA.pdb.gz
9	6oiuA	0.92	1.90	0.251	0.986	model1_6oiuA.pdb.gz
10	2dqmA	0.91	1.97	0.215	0.986	model1_2dqmA.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:0008238	1.00	exopeptidase activity
GO:0004177	0.99	aminopeptidase activity
GO:0070006	0.98	metalloaminopeptidase activity
GO:0008270	0.98	zinc ion binding
GO:0042277	0.96	peptide 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:0009987	0.99	cellular process
GO:0043171	0.97	peptide catabolic process
GO:0044238	0.93	primary metabolic process
GO:0019538	0.92	protein metabolic process
GO:0006508	0.91	proteolysis

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:0016020	0.98	membrane
GO:0005886	0.95	plasma membrane
GO:0005737	0.88	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	0.206	1fj3A	0.587	3.88	0.130	0.738	3.4.24.27	154
2	0.084	2h1nA	0.525	4.85	0.076	0.731	3.4.24.-	176,239
3	0.066	8tlnE	0.587	3.87	0.134	0.738	3.4.24.27	183,265
4	0.060	2o36A	0.532	5.03	0.053	0.774	3.4.24.15	157,231
5	0.060	3fvyA	0.495	4.92	0.067	0.713	3.4.14.4	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	0.77	3mdjA	0.891	1.41	0.432	0.928	1.40	BES	complex1.pdb.gz	7,118,119,120,150,153,154,157,176,180,183
2	0.57	3q7jA	0.920	1.71	0.366	0.979	1.19	FBO	complex2.pdb.gz	7,116,117,118,119,120,131,153,154,176,180,204,236,239,240
3	0.54	3q7jB	0.923	1.65	0.366	0.979	0.89	ZN	complex3.pdb.gz	120,153,157
4	0.37	3ftwA	0.858	2.07	0.199	0.935	1.01	ACT	complex4.pdb.gz	153,154,157,176,239
5	0.32	3chsA	0.859	2.06	0.199	0.935	0.83	4BU	complex5.pdb.gz	7,116,118,120,153,154,157,169,172,176,222,230,234,238,239

	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.