D-I-TASSER Q6IE36-D1

D-I-TASSER results for Q6IE36-D1

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

Input Sequence in FASTA format

>Q6IE36 (224 residues)
MTGSHLSHDSWQYVLLIPSVLQEGSLDKACAQLFNLTESVVLTVSLNYGEVQTKIFEENV
TGENFFKCISFEVPQARSDPLAFITFSAKGATLNLEERRSVAIRSRENVSRFYSRTNSFL
KIVPEPKQLECNHQKVVTVHYSLNSEAYEDDSNVKFFYLVSLSHDSGNFQHRISSSPIYT
AWNGNFSFPLSISADLAPAAVLFVYTLHPSGEIVADSVRFQVDK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MTGSHLSHDSWQYVLLIPSVLQEGSLDKACAQLFNLTESVVLTVSLNYGEVQTKIFEENVTGENFFKCISFEVPQARSDPLAFITFSAKGATLNLEERRSVAIRSRENVSRFYSRTNSFLKIVPEPKQLECNHQKVVTVHYSLNSEAYEDDSNVKFFYLVSLSHDSGNFQHRISSSPIYTAWNGNFSFPLSISADLAPAAVLFVYTLHPSGEIVADSVRFQVDK
Prediction	CCCCCCCCCCCCSSSSSCSSSSCCCCCSSSSSCCCCCCCSSSSSSSSSCCCSSSSSSSSSCCCCCSSSSSSSSCCCCCCCSSSSSSSSSCCCCCCCCCCSSCCCCCCSSSSSSSCCCSSSSSSCCCCCCCCCCSSSSSSSSSSSCCCCCCCCSSSSSSSSSSCCCCSSSSSSSSSCCCCCCCSSSSSSSSSCCCCCCCSSSSSSSSSSCCCCSSSSSSSSSSCC
Confidence	97322467898099997213418986379999139997299999999789358871332113785379999907999873599999997674476311210011342134477158814999827877689947999999999223367774157999999738704652268623666641248999987366646515999999917983887758988539
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MTGSHLSHDSWQYVLLIPSVLQEGSLDKACAQLFNLTESVVLTVSLNYGEVQTKIFEENVTGENFFKCISFEVPQARSDPLAFITFSAKGATLNLEERRSVAIRSRENVSRFYSRTNSFLKIVPEPKQLECNHQKVVTVHYSLNSEAYEDDSNVKFFYLVSLSHDSGNFQHRISSSPIYTAWNGNFSFPLSISADLAPAAVLFVYTLHPSGEIVADSVRFQVDK
Prediction	75444354540100000011033635120000035273402020102256433421464145652232040413424544212020304376261664442244444404323343422030344765051556240303020326426544412221101244443444442443546633414030504044602130100000024634201123616368
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCSSSSSCSSSSCCCCCSSSSSCCCCCCCSSSSSSSSSCCCSSSSSSSSSCCCCCSSSSSSSSCCCCCCCSSSSSSSSSCCCCCCCCCCSSCCCCCCSSSSSSSCCCSSSSSSCCCCCCCCCCSSSSSSSSSSSCCCCCCCCSSSSSSSSSSCCCCSSSSSSSSSCCCCCCCSSSSSSSSSCCCCCCCSSSSSSSSSSCCCCSSSSSSSSSSCC
MTGSHLSHDSWQYVLLIPSVLQEGSLDKACAQLFNLTESVVLTVSLNYGEVQTKIFEENVTGENFFKCISFEVPQARSDPLAFITFSAKGATLNLEERRSVAIRSRENVSRFYSRTNSFLKIVPEPKQLECNHQKVVTVHYSLNSEAYEDDSNVKFFYLVSLSHDSGNFQHRISSSPIYTAWNGNFSFPLSISADLAPAAVLFVYTLHPSGEIVADSVRFQVDK

4acqA

0.16

0.13

4.46

1.00

DEthreader

GCFYQQVKTKITTITKLSF-VS-FFGQVRLVDGK------IPNKVIFIR---YSNATTDE------HGLVQFSIN---SLTVRVNY----------EEHEEAHH-TAYLVF-S-PSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAGIVRTGTHGLLVK---QEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

4acqA1

0.27

0.25

7.67

1.62

SPARKS-K

--------GKPQYMVLVPSLLHTETTEKGCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVAFAVPKSSNEEVMFLTVQVKGPTQEFKKRTTVMVKNE-----DFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAKGRTGTHGLLVKQED----MKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

3prxB

0.08

0.07

2.83

0.89

MapAlign

---------SFEVRLQPSKFFYINENFHVSITARYLEVEGVAFVLFGVKDAKKSISLTRIPIIDGDGKATLKRNELV-GHTLYASVTVMTESDMVVTEQGIHIVAVAEPYEIRVMKVFFIDLQMP-YSVVKNEQVEIRAILHNYVNED---IYVRVELLYNAFCSRYRQQFPI-----KALSSRAVPFVIVPL--EQGLHDVEIKASVQELWSDGVRKKLKVVP

4acqA1

0.26

0.25

7.57

0.77

CEthreader

--------GKPQYMVLVPSLLHTETTEKGCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVAFAVPKSSNEEVMFLTVQVKGPTQEFKKRTTVMVKNE-----DFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAKGGIVRTGTHGLLVK-QEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

4acqA1

0.27

0.25

7.68

1.35

MUSTER

--------GKPQYMVLVPSLLHTETTEKGCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVAFAVPKSSSNEVMFLTVQVKGPTQEFKKRTTVMVKN-----EDFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAKGG--VRTGTHGLLVKQEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

4acqA1

0.28

0.25

7.79

3.89

HHsearch

--------GKPQYMVLVPSLLHTETTEKGCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVAFAVPKSSSEEVMFLTVQVKGPTQEFKKR------TTVMVKNDFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAKGRTGTHGLLVK----QEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

4acqA1

0.27

0.25

7.69

2.17

FFAS-3D

--------GKPQYMVLVPSLLHTETTEKGCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVAFAVPKSSSNEVMFLTVQVKGPTQEFKKRTTVMV-----KNEDFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAK-GGIVRTGTHGLLVKQEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

4acqA1

0.24

0.22

6.83

1.03

EigenThreader

-------GKPQYMVLVPSLLHTETTEK-GCVLLSYLNETVTVSASLESVRGNRSLFTDLEAENDVLHCVA--FAVPKSSSNEFLTVQVKGPTQEFKKRTTVMVKN-----EDFSPSKSFVHLEPMSHELPCGHTQTVQAHYILNGGTLLGLKKLSFYYLIMAKGGRTGTHGLLVK---QEDMKGHFSISIPVKSDIAPVARLLIYAVLPTGDVIGDSAKYDVEN

3prxA

0.16

0.15

5.02

2.23

CNFpred

IPGIKYVL-SPYKLNLTPLFLKPGIPYPIKVQVKDSLDQLVVPVTLNAQTSDLDPSKSVTRVDDGVASFVLNLPS--GVTVLEFNVKTDAPDL-----EENQAREGYRAIAYSSLSQSYLYIDWTDKALLVGEHLNIIVTPKSP----YIDKITHYNYLILSKGK--IIHFGTREKFS---DASYQSINIPVTQNMVPSSRLLVYYIVTTAELVSDSVWLNIEE

2ocwA

0.07

0.06

2.45

1.00

DEthreader

FGCYWCCITLGPGLLNDTKVYTVDLVTINCPFKTE--NAQKRKSLYKQIGYPVLVIDSSIQGTGLLFSVVINLRLSD-AGQYLCQAGD------NSNKKNADLQVLKPEPELVYANSTIPRSPTVVKGVA--GSSVAVLCPYN-R-KE---SKSIKYWCLWECPLLVDSELEEP-------GNGTFTVILNQLT-SRDAGFYWCLTNG---LWRTTVEIKIIEG

(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	0.7753

(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	4acqA1	0.83	2.16	0.264	0.924	model1_4acqA1.pdb.gz
2	3hs0F	0.78	2.49	0.159	0.879	model1_3hs0F.pdb.gz
3	3prxB4	0.78	2.43	0.162	0.879	model1_3prxB4.pdb.gz
4	3cu7A	0.72	3.12	0.144	0.884	model1_3cu7A.pdb.gz
5	2pn5A	0.69	2.89	0.110	0.826	model1_2pn5A.pdb.gz
6	2b39A6	0.41	2.32	0.212	0.464	model1_2b39A6.pdb.gz
7	4b5zA2	0.38	3.11	0.077	0.460	model1_4b5zA2.pdb.gz
8	2p9rA	0.35	2.47	0.084	0.406	model1_2p9rA.pdb.gz
9	4kc5A	0.35	5.68	0.084	0.567	model1_4kc5A.pdb.gz
10	3hskA	0.34	6.09	0.059	0.612	model1_3hskA.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:0030414	0.73	peptidase inhibitor activity
GO:0004866	0.62	endopeptidase inhibitor activity
GO:0005102	0.54	receptor binding
GO:0008236	0.51	serine-type peptidase activity
GO:0004175	0.51	endopeptidase 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	0.73	biological regulation
GO:0050789	0.72	regulation of biological process
GO:0050896	0.70	response to stimulus
GO:0019222	0.68	regulation of metabolic process
GO:0051246	0.67	regulation of protein metabolic process
GO:0050794	0.66	regulation of cellular process
GO:0044699	0.66	single-organism process
GO:0032268	0.62	regulation of cellular protein metabolic process
GO:0030162	0.62	regulation of proteolysis
GO:0048518	0.60	positive regulation of biological process
GO:0048523	0.58	negative regulation of cellular process
GO:0006955	0.58	immune response
GO:0048583	0.57	regulation of response to stimulus
GO:0048522	0.57	positive regulation of cellular process
GO:0032879	0.57	regulation of localization
GO:0051050	0.56	positive regulation of transport
GO:0032269	0.54	negative regulation of cellular protein metabolic process
GO:0006959	0.54	humoral immune response
GO:0002252	0.54	immune effector process
GO:0045861	0.53	negative regulation of proteolysis
GO:0050790	0.52	regulation of catalytic activity
GO:0052548	0.51	regulation of endopeptidase activity
GO:0009987	0.51	cellular process
GO:0032101	0.50	regulation of response to external stimulus
GO:0002682	0.50	regulation of immune system 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:0044421	0.95	extracellular region part
GO:0005576	0.83	extracellular region
GO:0005615	0.82	extracellular space
GO:0070062	0.80	extracellular exosome
GO:0044464	0.77	cell part
GO:0072562	0.62	blood microparticle
GO:0005886	0.58	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	0.060	1r53A	0.416	4.95	0.081	0.625	4.2.3.5	147,183
2	0.060	1bvzA	0.424	4.51	0.052	0.598	3.2.1.135	NA
3	0.060	2qhfA	0.421	5.09	0.041	0.647	4.2.3.5	122,143
4	0.060	1bglA	0.416	5.51	0.110	0.665	3.2.1.23	NA
5	0.060	2d0gA	0.472	3.92	0.047	0.647	3.2.1.135	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:

No Binding sites was predicted

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues

	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.