D-I-TASSER P46597-D2

D-I-TASSER results for P46597-D2

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

Input Sequence in FASTA format

>P46597 (73 residues)
QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQ
EVWSVNGRSVLTA

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA
Prediction	CCCSSSSCCCCHHHHHHCHHHHHHHCCCHHHHHHCCCHHHHHHHHHCCHHHHHHHHHHHHHHHHHCHHHHHCC
Confidence	9852565066211423018999971861667874798244789987395899999999443452102666429
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA
Prediction	8332142244331312431451155345434532636464205311526742340243144204131441268
	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

                   |                   |                   |

SS
Seq

CCCSSSSCCCCHHHHHHCHHHHHHHCCCHHHHHHCCCHHHHHHHHHCCHHHHHHHHHHHHHHHHHCHHHHHCC
QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA

6i5qA

0.09

0.08

3.16

1.17

DEthreader

LVEELLFTSDVVVDSFFL-KCVVEKDSVPFEVAH-GA--KIFEYAATEPRMNQVFNDGMAVFSIVVFEAVFRV

5cvuB2

0.14

4.66

1.28

SPARKS-K

APFLLLATDKVLLEPWFYLKDAILEGGIPFNKAYG---MNIWDYFGTDHRINKVFNKGMSSNSTITMKKILEM

5cvuB

0.15

0.14

4.63

1.03

MapAlign

LAPFLLLADKVLLEPWFYLKDAILEGGIPFNKAYGM---NIWDYFGTDHRINKVFNKGMSSNSTITMKKIL--

5cvuB2

0.14

4.66

0.82

CEthreader

LAPFLLLADKVLLEPWFYLKDAILEGGIPFNKAYGM---NIWDYFGTDHRINKVFNKGMSSNSTITMKKILEM

4a6dA2

1.00

28.00

1.02

MUSTER

QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA

4d7kA2

0.20

0.19

6.14

1.41

HHsearch

MRGMTTFFAPDVLAAYGDLVESVRTGVPAFQLRHRE---PLYDFLARHKEVRDEFDAAMVEFGQYFADDFLTS

5xohA2

0.16

0.15

4.99

1.23

FFAS-3D

---LLVHQDQVPMKSWYHLTDAILDGGTAFNKAYGMN---IFDYASQDPQFNKVFNRSMAGHSTITMKKILET

4a6dA2

1.00

28.00

0.90

EigenThreader

QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA

4a6dA

1.00

28.00

0.87

CNFpred

QCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSEGERLQFMQALQEVWSVNGRSVLTA

6i5qA1

0.09

0.08

3.16

1.17

DEthreader

LVEELLFTSDVVVDSFFL-KCVVEKDSVPFEVAH-GA--KIFEYAATEPRMNQVFNDGMAVFSIVVFEAVFRV

(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	0.949

(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	4a6dA2	0.97	0.57	1.000	1.000	model1_4a6dA2.pdb.gz
2	6c5bA	0.77	1.74	0.171	0.959	model1_6c5bA.pdb.gz
3	2ip2A	0.76	1.69	0.149	0.918	model1_2ip2A.pdb.gz
4	3i5uA	0.71	2.02	0.147	0.931	model1_3i5uA.pdb.gz
5	4d7kA2	0.71	2.07	0.203	0.945	model1_4d7kA2.pdb.gz
6	3gwzA	0.69	2.12	0.188	0.945	model1_3gwzA.pdb.gz
7	1tw2B	0.68	2.41	0.188	0.945	model1_1tw2B.pdb.gz
8	3dp7A2	0.62	3.00	0.127	0.973	model1_3dp7A2.pdb.gz
9	1fpxA1	0.61	2.37	0.087	0.890	model1_1fpxA1.pdb.gz
10	1zg3A	0.61	3.06	0.101	0.945	model1_1zg3A.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:0008757	0.98	S-adenosylmethionine-dependent methyltransferase activity
GO:0008171	0.98	O-methyltransferase activity
GO:0017096	0.87	acetylserotonin O-methyltransferase 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:0019438	1.00	aromatic compound biosynthetic process
GO:0071704	0.77	organic substance metabolic process
GO:0065007	0.75	biological regulation
GO:0006807	0.72	nitrogen compound metabolic process
GO:0034641	0.71	cellular nitrogen compound metabolic process
GO:1901576	0.70	organic substance biosynthetic process
GO:1901564	0.70	organonitrogen compound metabolic process
GO:1901360	0.70	organic cyclic compound metabolic process
GO:0046483	0.69	heterocycle metabolic process
GO:0044271	0.69	cellular nitrogen compound biosynthetic process
GO:1901566	0.68	organonitrogen compound biosynthetic process
GO:1901362	0.68	organic cyclic compound biosynthetic process
GO:0018130	0.68	heterocycle biosynthetic process
GO:0065008	0.67	regulation of biological quality
GO:0043604	0.67	amide biosynthetic process
GO:0030187	0.66	melatonin biosynthetic 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	0.86	cytoplasmic part
GO:0005829	0.80	cytosol

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	3dsiA	0.514	4.06	0.014	0.904	4.2.1.92	28
2	0.060	1unbA	0.503	2.65	0.036	0.753	1.14.20.1	14
3	0.060	1kyzE	0.652	2.58	0.130	0.945	2.1.1.68	NA
4	0.060	2qyoA	0.632	2.78	0.114	0.959	2.1.1.46	NA
5	0.060	1fp2A	0.668	2.32	0.100	0.959	2.1.1.150	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	0.11	3gwzD	0.659	2.27	0.188	0.945	0.14	SAH	complex1.pdb.gz	15,16,32,33,42
2	0.09	3p9cA	0.666	2.41	0.143	0.959	0.20	SAH	complex2.pdb.gz	18,19,22,34,35
3	0.07	1kywC	0.671	2.31	0.130	0.931	0.14	SAH	complex3.pdb.gz	16,22,36,41
4	0.04	3lstA	0.663	2.38	0.088	0.931	0.14	SAH	complex4.pdb.gz	20,26,27,33,34,39
5	0.04	1zg3A	0.607	3.06	0.101	0.945	0.23	SAH	complex5.pdb.gz	17,22,23,32,33,34
6	0.03	3gwzB	0.707	2.09	0.186	0.959	0.12	SAH	complex6.pdb.gz	57,58,62
7	0.03	3i53A	0.705	2.12	0.149	0.918	0.12	SAH	complex7.pdb.gz	8,57,62,63
8	0.02	1kyzA	0.668	2.48	0.130	0.945	0.14	SAH	complex8.pdb.gz	8,56,57,59,63
9	0.02	3lstB	0.669	2.41	0.103	0.931	0.18	SAH	complex9.pdb.gz	18,19,22,34,35
10	0.02	3i53B	0.550	2.45	0.147	0.753	0.20	SAH	complex10.pdb.gz	57,58,62,63

	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.