D-I-TASSER Q5D0E6-D2

D-I-TASSER results for Q5D0E6-D2

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

Input Sequence in FASTA format

>Q5D0E6 (173 residues)
RSAVFERVLSAVAAYATADSSISTKGTKSGTFVMYNCARLATLFESYKCSMEQGLYPTFP
PVSSLDFSLLHDEGEWLLLFNSILPFPDLLSRTAVLDCTAPGLHIAVRTEMICKFLVQLS
MDFSSYYNRVHILGEPRPHLFGQMFVRLQLLRAVREVLHTGLAMLGLPPLSHI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| RSAVFERVLSAVAAYATADSSISTKGTKSGTFVMYNCARLATLFESYKCSMEQGLYPTFPPVSSLDFSLLHDEGEWLLLFNSILPFPDLLSRTAVLDCTAPGLHIAVRTEMICKFLVQLSMDFSSYYNRVHILGEPRPHLFGQMFVRLQLLRAVREVLHTGLAMLGLPPLSHI
Prediction	CCHHHHHHHCCCCCCHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCC
Confidence	82257788616435446888875269996135678899999999987446651666566760116755449989999999999987999999998612321134314778999999999999999998487288885005899999999999999999999985199976769
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| RSAVFERVLSAVAAYATADSSISTKGTKSGTFVMYNCARLATLFESYKCSMEQGLYPTFPPVSSLDFSLLHDEGEWLLLFNSILPFPDLLSRTAVLDCTAPGLHIAVRTEMICKFLVQLSMDFSSYYNRVHILGEPRPHLFGQMFVRLQLLRAVREVLHTGLAMLGLPPLSHI
Prediction	71021320242454432234013464644030333020101000331654265433461352651425315564014202510450350044006344444433451302200400240052015005514004364753341230101004002300430071450623658
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHHCCCCCCHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCC
RSAVFERVLSAVAAYATADSSISTKGTKSGTFVMYNCARLATLFESYKCSMEQGLYPTFPPVSSLDFSLLHDEGEWLLLFNSILPFPDLLSRTAVLDCTAPGLHIAVRTEMICKFLVQLSMDFSSYYNRVHILGEPRPHLFGQMFVRLQLLRAVREVLHTGLAMLGLPPLSHI

1f7uA

0.24

0.21

6.48

1.17

DEthreader

KKKV-IIEFSSIILLVMWERMLSFEG-DTGPYLQYAHSRLRSVERNAS--G----ITQEKWI-NADFSLLKEPAAKLLIR-LLGQYPDVLRNA-IK------T-H--EPTTVVTYLFKLTHQVSSCYDVLWVAGQ----TEELATARLALYGAARQVLYNGMRLLGLTPVERM

3fnrA2

0.17

0.12

3.99

1.87

SPARKS-K

----------------------EDSSN-PVYYINYAHARIHQVFAKAG--KKIDDVMKA------DLQSLN--QDGVNLLFEALNLKAVLNDAFEARALQ----------KIPDYLKNLAANFHKFYNENKVVGSAN------ENDLLKLFSLVALSIKTAFSLMGIEAKNKM

2zufA

0.20

0.18

5.73

1.11

MapAlign

LSDEEKAEVAEKVGIGAIRYNVLNFEGESAPYIQYAHARCSSILRKA--EEEGIKVDPETLFKNADFTKL-SERERELVI-MLSKFPRIVEQAGKD----------VKPHLIAWFANELASLFNKFYMDHPVLKA----EEGVREARLLLVMAVEQVLKNALYLMGIEAPERM

2zufA3

0.19

0.16

5.24

0.92

CEthreader

-----YPHFARILINDILAKGDRFGSGESAPYIQYAHARCSSILRK---AEEEGIKVDPETLFKNADFTKLSERERELVIMLS-KFPRIVEQAGKD----------VKPHLIAWFANELASLFNKFYMDHPVLKAEE----GVREARLLLVMAVEQVLKNALYLMGIEAPERM

2zufA3

0.17

0.15

4.92

1.73

MUSTER

----YPHFARILINDILAKGDRFGSG-ESAPYIQYAHARCSSILRKA---EEEGIKVDPETLFKNADFTKLS-ERERELVIMLSKFPRIVEQAGKDV----------KPHLIAWFANELASLFNKFYMDHPVLKAEEG----VREARLLLVMAVEQVLKNALYLMGIEAPERM

5jldA3

0.19

0.16

5.21

3.45

HHsearch

KYFDLKQHRNSDYKFSYDN-MLNVKGN-TGIYIIYGYSRICSIFRKSTINVED---I------SKDELSLTSIYEINLG-LHILKFPDIFYYILKN----------MLVHKLAEYMYDLTTTFTAFYENCKVLNNE------NEKSRLLLCSITKSLLKLCMELLGMKPIEKL

2zufA3

0.18

0.16

5.06

2.09

FFAS-3D

-----FARILINDILAKGDRFGS---GESAPYIQYAHARCSSILRKAEEEGIKVDPETLFKNADFT----KLSERERELVIMLSKFPRIVEQAGK----------DVKPHLIAWFANELASLFNKFYMDHPVLKAEEG----VREARLLLVMAVEQVLKNALYLMGIEAPERM

1f7uA

0.23

0.20

6.18

1.25

EigenThreader

AVMIQDMQGKRINNYEFKWERMLSFEGDTGPYLQYAHSRLRSVERNA-------SGITQEKWINADFSLLKEPAAKLLIRLLG-QYPDVLRNAIKTHE----------PTTVVTYLFKLTHQVSSCYDVLWVAGQT----EELATARLALYGAARQVLYNGMRLLGLTPVERM

4q2tA

0.18

0.16

5.27

1.13

CNFpred

KYADLSRNRLNDYIFSFD-KMLDDR-GNTAAYLLYAFTRIRSIARLANIDEEM-----LQKAARETKILLDHEKEWKLGRCIL-RFPEILQKILDDL----------FLHTLCDYIYELATAFTEFYDSCYCVEKDRGKILKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM

2zufA

0.21

0.18

5.87

1.17

DEthreader

RYEVEVQVKYV-YVVAINWDVLNFEG-ESAPYIQYAHARCSSILRKAEEEG---IKVDPETLFKADFTK-LSERERELVI-MLSKFPRIVEQAGKD--------V--KPHLIAWFANELASLFNKFYMDHPVLKA----EEGVREARLLLVMAVEQVLKNALYLMGIEAPERM

(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	0.8377

(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	1f7uA	0.75	2.72	0.225	0.861	model1_1f7uA.pdb.gz
2	2zufA	0.75	3.05	0.182	0.884	model1_2zufA.pdb.gz
3	6ao8A	0.72	2.75	0.219	0.832	model1_6ao8A.pdb.gz
4	4obyA	0.72	2.95	0.195	0.850	model1_4obyA.pdb.gz
5	1iq0A	0.71	2.70	0.214	0.827	model1_1iq0A.pdb.gz
6	4q2tA	0.71	3.21	0.200	0.861	model1_4q2tA.pdb.gz
7	3fnrA	0.70	3.38	0.170	0.850	model1_3fnrA.pdb.gz
8	5jldA	0.69	3.10	0.156	0.832	model1_5jldA.pdb.gz
9	2csxA	0.60	3.78	0.056	0.821	model1_2csxA.pdb.gz
10	1ivsA	0.54	4.11	0.078	0.786	model1_1ivsA.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	0.87	catalytic activity
GO:0004814	0.84	arginine-tRNA ligase activity
GO:1901363	0.75	heterocyclic compound binding
GO:0097159	0.75	organic cyclic compound binding
GO:0036094	0.67	small molecule binding
GO:0035639	0.66	purine ribonucleoside triphosphate binding
GO:0032555	0.66	purine ribonucleotide binding
GO:0032550	0.66	purine ribonucleoside binding
GO:0005524	0.64	ATP binding

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:0044699	1.00	single-organism process
GO:0009987	1.00	cellular process
GO:0008152	1.00	metabolic process
GO:0006420	0.99	arginyl-tRNA aminoacylation
GO:0009058	0.65	biosynthetic process
GO:1901576	0.64	organic substance biosynthetic process
GO:0044249	0.64	cellular biosynthetic process
GO:0009059	0.63	macromolecule biosynthetic process
GO:1901566	0.62	organonitrogen compound biosynthetic process
GO:0044271	0.62	cellular nitrogen compound biosynthetic process
GO:0044267	0.62	cellular protein metabolic process
GO:0034645	0.62	cellular macromolecule biosynthetic process
GO:0006412	0.61	translation
GO:0016043	0.57	cellular component organization
GO:0006996	0.56	organelle organization
GO:0032543	0.55	mitochondrial translation

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:0005737	0.93	cytoplasm
GO:0044444	0.88	cytoplasmic part
GO:0043226	0.74	organelle
GO:0043229	0.72	intracellular organelle
GO:0043227	0.72	membrane-bounded organelle
GO:0043231	0.70	intracellular membrane-bounded organelle
GO:0005739	0.67	mitochondrion

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	2ct8B	0.606	3.75	0.049	0.821	6.1.1.10	126
2	0.060	2zufA	0.746	3.05	0.182	0.884	6.1.1.19	35
3	0.060	1j3uA	0.532	3.45	0.042	0.699	4.3.1.1	139
4	0.060	1k7wD	0.519	3.73	0.049	0.723	4.3.2.1	NA
5	0.060	1js4A	0.486	4.69	0.055	0.763	3.2.1.4	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	1fupA	0.524	3.58	0.042	0.705	0.52	PMA	complex1.pdb.gz	18,22,31,163
2	0.01	3r6vG	0.531	3.47	0.036	0.699	0.64	ASP	complex2.pdb.gz	161,162,163
3	0.01	3rrpA	0.528	3.58	0.036	0.705	0.59	LMR	complex3.pdb.gz	162,165,167,169
4	0.01	1fupB	0.530	3.48	0.042	0.705	0.44	PMA	complex4.pdb.gz	18,26,30

	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.