D-I-TASSER A6NHY2-D4

D-I-TASSER results for A6NHY2-D4

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

Input Sequence in FASTA format

>A6NHY2 (138 residues)
RYYAWREEHHESIRDPSTGFTLTFKQDHSLETRHIRTLLWDLAYHQLKANEWQRLARSWN
FTDDQIRAIEEQWSGNESFREHGHRALLIWLHGTLMTQGDPAKQLYEELVHAGFPKLAEK
TRHFKSKTDSNSKKCVVS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| RYYAWREEHHESIRDPSTGFTLTFKQDHSLETRHIRTLLWDLAYHQLKANEWQRLARSWNFTDDQIRAIEEQWSGNESFREHGHRALLIWLHGTLMTQGDPAKQLYEELVHAGFPKLAEKTRHFKSKTDSNSKKCVVS
Prediction	CCCHHHHHCCCCCCCCCCCCCCSSCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHCCCHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCCCHHHHHHHHHHHHCCCCCCCCCCCC
Confidence	952134434445667776776111466526789999999999998648778999999959999999999977416514789989999999934666777849999999997285889999999984289988852139
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| RYYAWREEHHESIRDPSTGFTLTFKQDHSLETRHIRTLLWDLAYHQLKANEWQRLARSWNFTDDQIRAIEEQWSGNESFREHGHRALLIWLHGTLMTQGDPAKQLYEELVHAGFPKLAEKTRHFKSKTDSNSKKCVVS
Prediction	742414564474456446644041457454435402400141035204573034005317046620420344241662145121200000122143467421430152024242561154036336746556441438
	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

                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHHHCCCCCCCCCCCCCCSSCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHCCCHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCCCHHHHHHHHHHHHCCCCCCCCCCCC
RYYAWREEHHESIRDPSTGFTLTFKQDHSLETRHIRTLLWDLAYHQLKANEWQRLARSWNFTDDQIRAIEEQWSGNESFREHGHRALLIWLHGTLMTQGDPAKQLYEELVHAGFPKLAEKTRHFKSKTDSNSKKCVVS

2of5L

0.16

0.12

3.86

1.41

SPARKS-K

-----------MNLGDAETGFLT------------QSNLLSVAGRL--GLDWPAVALHLGVSYREVQRIRHEFRD--DLDEQIRHMLFSWAERQA-GQPGAVGLLVQALEQSDRQDVAEEVRAVLELG----------

2gf5A2

0.18

0.13

4.23

1.22

MUSTER

-----------------------------PGEEDLCAAFNVICDN---GKDWRRLARQLKVSDTKIDSIEDRY--PRNLTERVRESLRIWKNTE--KENATVAHLVGALRSCQMNLVADLVQEVQQARDLQNR----S

1fadA

0.15

0.10

3.43

1.89

HHsearch

--------------------------AAPPGEAYLQVAFDIVCDNV--GRDWKRLARELKVSEAKMDGIEEKYPRS--LSERVRESLKVWKNAE--KKNASVAGLVKALRTCRLNLVADLVEEAQES-----------

1ichA

0.16

0.10

3.36

1.13

FFAS-3D

------------------------------------ATLYAVVEN-VPPLRWKEFVKRLGLSDHEIDRLELQN--GRCLREAQYSMLATWRRRTPRRE-ATLELLGRVLRDMDLLGCLEDIEEAL-------------

3g5bA

0.13

0.10

3.49

1.00

DEthreader

GPH--------IA-QLEAKSCHILTQLGPYAFKIPLSIRQKICNSLDAPNDWRLLAQKLSMDRY-LNYFAT-K-A-----SPTGVILDLWEAR-QQDDGD-LNSLASALEEMGKEMLVAMTT--D-------------

2gf5A2

0.17

0.12

4.05

1.40

SPARKS-K

-----------------------------PGEEDLCAAFNVICDNV--GKDWRRLARQLKVSDTKIDSIEDRY--PRNLTERVRESLRIWKNTEK--ENATVAHLVGALRSCQMNLVADLVQEVQQARDLQNRSG---

1wxpA

0.20

0.12

3.95

0.89

MapAlign

------------------------------RDKPVGEQIEVFANKLG-E-QWKILAPYLEMKDSEIRQIECDSE---DMKMRAKQLLVAWQD--QEGVH-APENLINALNKSGLSDLAESLTND--------------

1ddfA

0.15

0.12

4.13

0.69

CEthreader

----------------------METVAINLSDVDLSKYITTIAGVMT-LSQVKGFVRKNGVNEAKIDEIKNDNVQ--DTAEQKVQLLRNWHQ--LHGKKEAYDTLIKDLKKANLCTLAEKIQTIILKDITSDSENSNF

2of5L

0.15

0.11

3.66

1.21

MUSTER

-----------MNLGDAETGFLT--------QSNLLSVAGRL------GLDWPAVALHLGVSYREVQRIRHEFR--DDLDEQIRHMLFSWAERQA-GQPGAVGLLVQALEQSDRQDVAEEVRAVLELG----------

2gf5A2

0.19

0.14

4.43

1.89

HHsearch

-----------------------------PGEEDLCAAFNVICDNV--GKDWRRLARQLKVSDTKIDSIEDRYPRN--LTERVRESLRIWKNTE--KENATVAHLVGALRSCQMNLVADLVQEVQQARDLQSG-----

(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	0.7334

(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	4o6xA	0.61	2.08	0.198	0.696	model1_4o6xA.pdb.gz
2	2of5L	0.59	2.37	0.150	0.688	model1_2of5L.pdb.gz
3	3g5bA	0.59	3.44	0.133	0.797	model1_3g5bA.pdb.gz
4	2lyiA	0.57	3.19	0.053	0.790	model1_2lyiA.pdb.gz
5	6ac5A	0.56	2.30	0.175	0.659	model1_6ac5A.pdb.gz
6	2yqfA	0.56	2.44	0.144	0.659	model1_2yqfA.pdb.gz
7	6ns2A	0.55	4.35	0.030	0.819	model1_6ns2A.pdb.gz
8	1d2zD	0.55	2.89	0.110	0.703	model1_1d2zD.pdb.gz
9	2a5yB	0.55	3.00	0.120	0.710	model1_2a5yB.pdb.gz
10	3mopA	0.54	2.65	0.150	0.674	model1_3mopA.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:0030674	0.76	protein binding, bridging
GO:0008092	0.76	cytoskeletal protein binding
GO:1901363	0.70	heterocyclic compound binding
GO:0097159	0.70	organic cyclic compound binding
GO:0030507	0.63	spectrin binding
GO:0008093	0.63	cytoskeletal adaptor activity
GO:0003824	0.59	catalytic activity
GO:0035639	0.55	purine ribonucleoside triphosphate binding
GO:0032555	0.55	purine ribonucleotide binding
GO:0032550	0.55	purine ribonucleoside binding
GO:0032559	0.54	adenyl ribonucleotide binding
GO:0016740	0.53	transferase activity
GO:0004672	0.52	protein kinase 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:0009987	0.96	cellular process
GO:0044699	0.92	single-organism process
GO:0044763	0.91	single-organism cellular process
GO:0065007	0.89	biological regulation
GO:0050789	0.89	regulation of biological process
GO:0050794	0.88	regulation of cellular process
GO:0016043	0.87	cellular component organization
GO:0006810	0.81	transport
GO:0090002	0.80	establishment of protein localization to plasma membrane
GO:0065008	0.80	regulation of biological quality
GO:0051239	0.80	regulation of multicellular organismal process
GO:0023051	0.80	regulation of signaling
GO:0010646	0.80	regulation of cell communication
GO:0006612	0.80	protein targeting to membrane
GO:0008152	0.74	metabolic process
GO:0071704	0.73	organic substance metabolic process
GO:0044238	0.73	primary metabolic process
GO:0044237	0.73	cellular metabolic process
GO:0044260	0.72	cellular macromolecule metabolic process
GO:0098910	0.69	regulation of atrial cardiac muscle cell action potential
GO:0072661	0.69	protein targeting to plasma membrane
GO:0007165	0.60	signal transduction
GO:0035556	0.58	intracellular signal transduction
GO:0050896	0.57	response to stimulus
GO:0044767	0.53	single-organism developmental process
GO:0048856	0.52	anatomical structure development
GO:0044710	0.52	single-organism metabolic process
GO:0006950	0.52	response to stress
GO:0006464	0.52	cellular protein modification process
GO:0051403	0.51	stress-activated MAPK cascade

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:0043229	0.92	intracellular organelle
GO:0044444	0.90	cytoplasmic part
GO:0043227	0.89	membrane-bounded organelle
GO:0043231	0.88	intracellular membrane-bounded organelle
GO:0044422	0.84	organelle part
GO:0005634	0.83	nucleus
GO:0005737	0.81	cytoplasm
GO:0016020	0.68	membrane
GO:0044449	0.67	contractile fiber part
GO:0005886	0.67	plasma membrane
GO:0043034	0.66	costamere
GO:0005829	0.66	cytosol
GO:0044425	0.52	membrane 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	3b45A	0.461	4.50	0.074	0.768	3.4.21.105	87,90
2	0.060	1wqlA	0.457	4.37	0.087	0.732	1.14.12.-	NA
3	0.060	1y2mB	0.374	5.68	0.066	0.775	4.3.1.24	NA
4	0.060	2c7zA	0.457	4.48	0.023	0.746	2.3.1.16	NA
5	0.060	2dkvA	0.463	4.80	0.034	0.812	3.2.1.14	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	0.01	1d2z1	0.561	2.69	0.110	0.703	0.14	III	complex1.pdb.gz	83,114,119
2	0.01	3uo9A	0.440	5.16	0.063	0.819	0.28	04A	complex2.pdb.gz	88,91,93,95
3	0.01	1wleA	0.379	4.80	0.016	0.630	0.13	SRP	complex3.pdb.gz	72,73,74,77,78,83,85
4	0.01	3ocnA	0.443	4.88	0.075	0.732	0.12	CTJ	complex4.pdb.gz	54,82,83
5	0.01	1loxA	0.401	4.94	0.033	0.717	0.21	RS7	complex5.pdb.gz	83,87,90,91,94,101
6	0.01	1jnqA	0.499	4.82	0.077	0.862	0.21	UUU	complex6.pdb.gz	86,89,90,109
7	0.01	1lxyA	0.488	4.78	0.058	0.797	0.15	CIR	complex7.pdb.gz	19,92,94
8	0.01	3oclA	0.461	4.92	0.053	0.826	0.12	CB9	complex8.pdb.gz	53,55,85,86,87
9	0.01	3czd0	0.474	5.00	0.047	0.841	0.13	III	complex9.pdb.gz	37,45,85,86,88,89,92
10	0.01	1ta9A	0.463	4.46	0.074	0.775	0.29	GOL	complex10.pdb.gz	86,91,105,106

	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.