D-I-TASSER A1IGU5-D3

D-I-TASSER results for A1IGU5-D3

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

Input Sequence in FASTA format

>A1IGU5 (79 residues)
LVPSIPTMNQVIAAYPFVARSSHEVSLQAGQPVTILEAQDKKGNPEWSLVEVNGQRGYVP
SGFLARARSPVLWGWSLPS

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| LVPSIPTMNQVIAAYPFVARSSHEVSLQAGQPVTILEAQDKKGNPEWSLVEVNGQRGYVPSGFLARARSPVLWGWSLPS
Prediction	CCCCCCCCCSSSSSSCSCCCCCCCCCSCCCCSSSSSSCCCCCCCCCSSSSSSCCCSSSSSHHHSSSCCCCCCCCCCCCC
Confidence	9899997548999505089998905638991999997458999998579998994898641340275888877787799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| LVPSIPTMNQVIAAYPFVARSSHEVSLQAGQPVTILEAQDKKGNPEWSLVEVNGQRGYVPSGFLARARSPVLWGWSLPS
Prediction	7445435342020112463657431305451304003452774455303032664310001131453763644614368
	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

CCCCCCCCCSSSSSSCSCCCCCCCCCSCCCCSSSSSSCCCCCCCCCSSSSSSCCCSSSSSHHHSSSCCCCCCCCCCCCC
LVPSIPTMNQVIAAYPFVARSSHEVSLQAGQPVTILEAQDKKGNPEWSLVEVNGQRGYVPSGFLARARSPVLWGWSLPS

2yunA

0.28

0.24

7.34

1.17

DEthreader

---SGSSGRLCKALYSFQARQDDELNLEKGDIVIIHEKKE----EGWWFGSLNGKKGHFPAAYVEELPS--NAGNT---

2k9gA

0.19

0.18

5.70

1.97

SPARKS-K

MDSRTKSKDYCKVIFPYEAQNDDELTIKEGDIVTLINKD--CIDVGWWEGELNGRRGVFPDNFVKLLPPDFEKE-----

2jt4A

0.27

0.22

6.59

0.53

MapAlign

-------KKRGIVQYDFMAESQDELTIKSGDKVYILDDKK---SKDWWMCQLVGKSGLVPAQFIEPVRDKKH-------

2jt4A

0.25

0.22

6.68

0.33

CEthreader

--MASKSKKRGIVQYDFMAESQDELTIKSGDKVYILDDKK---SKDWWMCQLVGKSGLVPAQFIEPVRDKKHTE-----

5o2pA

0.25

0.24

7.47

1.33

MUSTER

-GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDT-QGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSG

2ptkA

0.25

0.22

6.67

1.11

HHsearch

-------VTTFVALYDYESRTETDLSFKKGERLQIVNNT----EGDWWLAHSTGQTGYIPSNYVAPSDSIQAEEWYFGK

2fo0A1

0.24

0.23

7.09

1.39

FFAS-3D

--PSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNG---EWCEAQTKNGQGWVPSNYITPVNSLEKNKPTVYG

2ysqA

0.16

0.15

5.03

0.72

EigenThreader

SGSSGDSIVSAEAVWDHVTMANRELAFKAGDVIKVLDASN----KDWWWGQIDDEEGWFPASFVRLWVN--QEDEVEEG

4cc4B

0.42

0.34

10.05

1.50

CNFpred

---GPEGNQVYFAVYTFKARNPNELSVSANQKLKILEFKDVTGNTEWWLAEVNGKKGYVPSNYIRKTE-----------

1wyxB

0.28

0.23

6.96

1.17

DEthreader

----HL-NVLAKALYDNVAESPDELSFRKGDIMTVLEQDTG--LDGWWLCSLHGRQGIVPGNRLKILVGMY--------

(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	0.795

(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	1wyxB	0.77	1.48	0.269	0.848	model1_1wyxB.pdb.gz
2	7csoA2	0.75	2.19	0.236	0.873	model1_7csoA2.pdb.gz
3	2yunA	0.74	1.78	0.247	0.861	model1_2yunA.pdb.gz
4	2k9gA	0.74	1.73	0.197	0.861	model1_2k9gA.pdb.gz
5	1jqqB	0.73	1.89	0.264	0.835	model1_1jqqB.pdb.gz
6	1ug1A	0.73	2.84	0.215	0.949	model1_1ug1A.pdb.gz
7	1j3tA	0.72	1.61	0.200	0.835	model1_1j3tA.pdb.gz
8	1uhcA	0.71	2.42	0.392	0.886	model1_1uhcA.pdb.gz
9	1griA3	0.70	1.66	0.203	0.797	model1_1griA3.pdb.gz
10	1pwtA	0.69	1.38	0.295	0.772	model1_1pwtA.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:0098772	0.66	molecular function regulator
GO:1901363	0.65	heterocyclic compound binding
GO:0097159	0.65	organic cyclic compound binding
GO:0003824	0.65	catalytic activity
GO:0032555	0.64	purine ribonucleotide binding
GO:0032550	0.64	purine ribonucleoside binding
GO:0035639	0.62	purine ribonucleoside triphosphate binding
GO:0016740	0.60	transferase activity
GO:0005102	0.60	receptor binding
GO:0005085	0.59	guanyl-nucleotide exchange factor activity
GO:0016301	0.57	kinase activity
GO:0005088	0.56	Ras guanyl-nucleotide exchange factor activity
GO:0005089	0.55	Rho guanyl-nucleotide exchange factor activity
GO:0004672	0.55	protein kinase activity
GO:0004713	0.54	protein tyrosine kinase activity
GO:0004715	0.53	non-membrane spanning protein tyrosine 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:0065007	0.95	biological regulation
GO:0050794	0.94	regulation of cellular process
GO:0044699	0.84	single-organism process
GO:0009987	0.84	cellular process
GO:0007165	0.83	signal transduction
GO:0044763	0.78	single-organism cellular process
GO:0007166	0.72	cell surface receptor signaling pathway
GO:0048583	0.70	regulation of response to stimulus
GO:0007169	0.70	transmembrane receptor protein tyrosine kinase signaling pathway
GO:0008152	0.65	metabolic process
GO:0023051	0.64	regulation of signaling
GO:0010646	0.64	regulation of cell communication
GO:0009966	0.63	regulation of signal transduction
GO:0071704	0.61	organic substance metabolic process
GO:0065009	0.61	regulation of molecular function
GO:0050790	0.60	regulation of catalytic activity
GO:0044237	0.60	cellular metabolic process
GO:0044093	0.59	positive regulation of molecular function
GO:0043085	0.58	positive regulation of catalytic activity
GO:1902531	0.57	regulation of intracellular signal transduction
GO:0050896	0.57	response to stimulus
GO:0016043	0.57	cellular component organization
GO:0051345	0.56	positive regulation of hydrolase activity
GO:0044238	0.56	primary metabolic process
GO:0051056	0.55	regulation of small GTPase mediated signal transduction
GO:0043087	0.55	regulation of GTPase activity
GO:0006950	0.55	response to stress
GO:0048518	0.54	positive regulation of biological process
GO:0043547	0.54	positive regulation of GTPase activity
GO:0035023	0.54	regulation of Rho protein signal transduction
GO:0002376	0.54	immune system process
GO:0042127	0.53	regulation of cell proliferation
GO:0006952	0.53	defense response
GO:0006468	0.53	protein phosphorylation
GO:0032502	0.52	developmental process
GO:0046777	0.51	protein autophosphorylation
GO:0045087	0.51	innate immune response
GO:0044767	0.51	single-organism developmental process
GO:0018108	0.51	peptidyl-tyrosine phosphorylation
GO:0048522	0.50	positive regulation of cellular process
GO:0038083	0.50	peptidyl-tyrosine autophosphorylation

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:0044424	0.99	intracellular part
GO:0005737	0.86	cytoplasm
GO:0044444	0.83	cytoplasmic part
GO:0043226	0.83	organelle
GO:0043229	0.79	intracellular organelle
GO:0043227	0.67	membrane-bounded organelle
GO:0044422	0.66	organelle part
GO:0016020	0.66	membrane
GO:0044446	0.64	intracellular organelle part
GO:0044425	0.58	membrane part
GO:0043231	0.58	intracellular membrane-bounded organelle
GO:0043232	0.55	intracellular non-membrane-bounded organelle
GO:0044459	0.53	plasma membrane part
GO:0005886	0.52	plasma membrane

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	0.318	2iimA	0.674	1.54	0.305	0.747	2.7.10.2	12,47,63,65
2	0.304	1m27C	0.656	1.29	0.254	0.722	2.7.10.2	26,30,58,61,65
3	0.302	2rf0D	0.665	1.53	0.237	0.747	2.7.11.25	24,47,61
4	0.295	1zsgA	0.631	2.03	0.188	0.772	2.7.11.1	17,24,26,47,61,66
5	0.287	1utiA	0.666	0.96	0.232	0.709	2.7.11.1	24,47

	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	0.58	1n5zB	0.738	1.49	0.277	0.823	1.24	III	complex1.pdb.gz	15,20,23,46,47,60,62,63
2	0.56	1bbzA	0.641	1.82	0.293	0.734	1.41	III	complex2.pdb.gz	15,17,20,22,23,24,39,46,47,58,60,63
3	0.35	3thkB	0.663	1.42	0.310	0.734	0.96	III	complex3.pdb.gz	15,17,46,60,63
4	0.34	2j7iA	0.668	1.14	0.241	0.734	1.33	III	complex4.pdb.gz	15,21,23,44,45,47,58,62,63
5	0.11	1jegA	0.643	1.55	0.203	0.747	1.33	III	complex5.pdb.gz	17,20,23,37,38,39,44,46,47,58,60,62,63
6	0.06	1bbzA	0.641	1.82	0.293	0.734	1.31	III	complex6.pdb.gz	11,14,38,45,61,62,64,65
7	0.05	2fpe0	0.677	1.67	0.200	0.759	1.37	III	complex7.pdb.gz	15,17,18,20,21,23,24,39,45,47,49,58,60,61,62,63
8	0.04	1gbrA	0.686	2.19	0.205	0.861	1.25	III	complex8.pdb.gz	15,17,47,60,62,63

	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.