D-I-TASSER P48047-D1

D-I-TASSER results for P48047-D1

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

Input Sequence in FASTA format

>P48047 (138 residues)
MAAPAVSGLSRQVRCFSTSVVRPFAKLVRPPVQVYGIEGRYATALYSAASKQNKLEQVEK
ELLRVAQILKEPKVAASVLNPYVKRSIKVKSLNDITAKERFSPLTTNLINLLAENGRLSN
TQGVVSAFSTMMSVHRGE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MAAPAVSGLSRQVRCFSTSVVRPFAKLVRPPVQVYGIEGRYATALYSAASKQNKLEQVEKELLRVAQILKEPKVAASVLNPYVKRSIKVKSLNDITAKERFSPLTTNLINLLAENGRLSNTQGVVSAFSTMMSVHRGE
Prediction	CCCCCCCCCCCCCCHCHHHCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHCCHHHHHHHHCCCCCHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCC
Confidence	998521222111110112013231013789841135337999999999998195999999999999997197999999498777999999999999316999999999999999070999999999999999999089
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MAAPAVSGLSRQVRCFSTSVVRPFAKLVRPPVQVYGIEGRYATALYSAASKQNKLEQVEKELLRVAQILKEPKVAASVLNPYVKRSIKVKSLNDITAKERFSPLTTNLINLLAENGRLSNTQGVVSAFSTMMSVHRGE
Prediction	743443442443244233444554674241314133214400400041047673154025104402521537403510544514474025004400764703520330020014351153044005203501464678
	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

CCCCCCCCCCCCCCHCHHHCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHCCHHHHHHHHCCCCCHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCC
MAAPAVSGLSRQVRCFSTSVVRPFAKLVRPPVQVYGIEGRYATALYSAASKQNKLEQVEKELLRVAQILKEPKVAASVLNPYVKRSIKVKSLNDITAKERFSPLTTNLINLLAENGRLSNTQGVVSAFSTMMSVHRGE

6rd4P

0.24

0.20

6.10

1.17

DEthreader

------------------------KLPTAPLQLSG-TSAQIATLLWQVAAKENQLDKVQDELYQFIELFKHSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKE

6rd4P1

0.27

0.22

6.67

1.53

SPARKS-K

------------------------LKLPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKQSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAH---

6rd4P

0.27

0.22

6.68

1.16

MapAlign

--------------------------LPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKHSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKE

6rd4P

0.27

0.22

6.89

1.03

CEthreader

------------------------LKLPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKQSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKE

6rd4P

0.27

0.22

6.89

1.12

MUSTER

------------------------LKLPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKQSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKE

5dn6H

0.20

0.16

5.09

2.19

HHsearch

-----------------------------SASISADIAGRYAQALFDLVRDSGGIDALSSQIDDLASAYDSQDLRDLTLSPLYDRQQQEAAVGALSERMGLSAELANTLRLLARNRRLFTLPQFVAKLRNLIADAKGE

6rd4P1

0.26

0.21

6.47

1.71

FFAS-3D

-------------------------KLPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFQHSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAH---

6rd4P

0.26

0.22

6.70

1.35

EigenThreader

----------------------LK--LPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKQHELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKE

2bo5A

0.89

0.74

20.79

0.90

CNFpred

-----------------------FAKLVRPPVQIYGIEGRYATALYSAASKQNKLEQVEKELLRVGQILKEPKMAASLLNPYVKRSVKVKSLSDMTAKEKFSPLTSNLINLLAENGRLTNTPAVISAFSTMMSVHRGE

6rd4P1

0.24

0.19

5.88

1.17

DEthreader

------------------------KLPTAPLQLSG-TSAQIATLLWQVAAKENQLDKVQDELYQFIELFKHSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAH---

(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	0.7596

(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	6rd4P	0.78	1.11	0.272	0.826	model1_6rd4P.pdb.gz
2	2wssS	0.73	1.55	0.883	0.804	model1_2wssS.pdb.gz
3	6b8hO	0.72	1.47	0.321	0.790	model1_6b8hO.pdb.gz
4	5lqxU	0.70	1.78	0.297	0.804	model1_5lqxU.pdb.gz
5	6fkfd	0.70	1.40	0.248	0.761	model1_6fkfd.pdb.gz
6	6tmiG	0.67	1.65	0.375	0.754	model1_6tmiG.pdb.gz
7	6tdyM	0.67	2.46	0.165	0.804	model1_6tdyM.pdb.gz
8	5dn6H	0.66	1.87	0.202	0.754	model1_5dn6H.pdb.gz
9	7jg5d	0.62	3.10	0.121	0.812	model1_7jg5d.pdb.gz
10	2a7uB	0.62	2.13	0.219	0.732	model1_2a7uB.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:0016787	0.73	hydrolase activity
GO:0016887	0.72	ATPase activity
GO:0022857	0.58	transmembrane transporter 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:0044237	1.00	cellular metabolic process
GO:0044699	0.97	single-organism process
GO:0044710	0.96	single-organism metabolic process
GO:0044763	0.95	single-organism cellular process
GO:0071704	0.93	organic substance metabolic process
GO:0044281	0.93	small molecule metabolic process
GO:0044238	0.93	primary metabolic process
GO:1901564	0.92	organonitrogen compound metabolic process
GO:0034641	0.92	cellular nitrogen compound metabolic process
GO:0006139	0.91	nucleobase-containing compound metabolic process
GO:0046034	0.90	ATP metabolic process
GO:1901576	0.78	organic substance biosynthetic process
GO:0044249	0.78	cellular biosynthetic process
GO:1901566	0.77	organonitrogen compound biosynthetic process
GO:0044271	0.77	cellular nitrogen compound biosynthetic process
GO:0055085	0.74	transmembrane transport
GO:0009152	0.74	purine ribonucleotide biosynthetic process
GO:0015986	0.73	ATP synthesis coupled proton transport
GO:0046907	0.64	intracellular transport
GO:0006839	0.64	mitochondrial transport
GO:0042776	0.63	mitochondrial ATP synthesis coupled proton transport

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	1.00	cell part
GO:0044444	0.99	cytoplasmic part
GO:0044446	0.96	intracellular organelle part
GO:0044429	0.95	mitochondrial part
GO:0044425	0.94	membrane part
GO:0032991	0.94	macromolecular complex
GO:0098800	0.93	inner mitochondrial membrane protein complex
GO:0005753	0.88	mitochondrial proton-transporting ATP synthase complex
GO:0043226	0.51	organelle
GO:0043229	0.50	intracellular organelle

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	1aj8A	0.495	4.45	0.063	0.797	2.3.3.1	NA
2	0.060	2pocB	0.492	4.39	0.098	0.804	2.6.1.16	NA
3	0.060	2r7oA	0.515	4.31	0.052	0.790	2.7.7.48	NA
4	0.060	2puxB	0.483	4.75	0.065	0.841	3.4.21.5	NA
5	0.060	1mkwK	0.467	4.84	0.098	0.826	3.4.21.5	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	0.03	2a7uB	0.623	2.13	0.219	0.732	0.26	III	complex1.pdb.gz	37,38,110,111
2	0.01	1e6vA	0.528	4.11	0.025	0.833	0.37	UUU	complex2.pdb.gz	41,42,117,120
3	0.01	3p9ep	0.547	3.97	0.058	0.841	0.14	UUU	complex3.pdb.gz	111,114,115
4	0.01	3p9dP	0.547	3.97	0.058	0.841	0.14	UUU	complex4.pdb.gz	79,80,81,117,118,119,120
5	0.01	1moqA	0.525	3.94	0.039	0.783	0.20	GLP	complex5.pdb.gz	37,38,121
6	0.01	3oojB	0.502	4.16	0.067	0.804	0.31	GLU	complex6.pdb.gz	113,116,120
7	0.01	1mnfA	0.542	4.01	0.060	0.819	0.26	III	complex7.pdb.gz	69,70,76,79,80,116
8	0.01	3p9dE	0.564	3.79	0.045	0.812	0.16	UUU	complex8.pdb.gz	42,44,45,112

	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.