D-I-TASSER Q96RT1-D4

D-I-TASSER results for Q96RT1-D4

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

Input Sequence in FASTA format

>Q96RT1 (170 residues)
VMFISDNESFNPSLWEEQRKQRAQVAFECDEDKDEREAPPREGNLKRYPTPYPDELKNMV
KTVQTIVHRLKDEETNEDSGRDLKPHEDQQDINKDVGVKTSESTTTVKSKVDEREKYMIG
NSVQKISEPEAEISPGSLPVTANMKASENLKHIVNHDDVFEESEELSSDE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| VMFISDNESFNPSLWEEQRKQRAQVAFECDEDKDEREAPPREGNLKRYPTPYPDELKNMVKTVQTIVHRLKDEETNEDSGRDLKPHEDQQDINKDVGVKTSESTTTVKSKVDEREKYMIGNSVQKISEPEAEISPGSLPVTANMKASENLKHIVNHDDVFEESEELSSDE
Prediction	CSSCCCCCCCCCHHHHHHHHHHHSSSSSSCCCCHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCC
Confidence	91315777668146699998752133430454101026752234310899991899999999998742135687655568888875333344445444565565211232122034665311211689741247999851123345531454411223335510146689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| VMFISDNESFNPSLWEEQRKQRAQVAFECDEDKDEREAPPREGNLKRYPTPYPDELKNMVKTVQTIVHRLKDEETNEDSGRDLKPHEDQQDINKDVGVKTSESTTTVKSKVDEREKYMIGNSVQKISEPEAEISPGSLPVTANMKASENLKHIVNHDDVFEESEELSSDE
Prediction	53233447513342256435533412141555656664454445144342432740452054144134326674446545563544646533565143635433552545356455434453254145354644665243344254464344125375315557515678
	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

CSSCCCCCCCCCHHHHHHHHHHHSSSSSSCCCCHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCC
VMFISDNESFNPSLWEEQRKQRAQVAFECDEDKDEREAPPREGNLKRYPTPYPDELKNMVKTVQTIVHRLKDEETNEDSGRDLKPHEDQQDINKDVGVKTSESTTTVKSKVDEREKYMIGNSVQKISEPEAEISPGSLPVTANMKASENLKHIVNHDDVFEESEELSSDE

1umgA2

0.08

3.22

0.46

CEthreader

PLYKMFADPFNTPGLVIDPTMHGGFKFEVLDVYQGEATPARYVIRRVYRNEDNLLAAVVSIERLNLIYVGKDDPGLPALGEALEAFAFPHLVPGWMRGSHYGPLMPVSQRDAKATRFDGPPRLLGLGFNVKNGRLVGPTDLFDDPAFDETRRLANIVADYMRRHGPFMPH

6ww2R

0.05

2.27

0.55

EigenThreader

CAVPCYQPSFSADERTFATFWIGLWSVLCFISTFLSACYLCVSLGFLVRLVVGHASVATIVFLLVYFFGMASSIWWVILSLTWFLAAGMKSVDGDPICYVGNNAAQVKDALTKMRAAALDAQKATMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYI

6t9iH

0.12

0.11

3.73

0.37

FFAS-3D

----KSNNLKTPLEWSQDIMNGFNVPLA----SESHSLPDREHGLVGTVDALDQYLKNIIEFTIDTVRYRRKKYSDYSGLYKSVSEMAADKRDAKIK--------QLDDDKNEDECADEAKSINNGNNSSKDDIGDISMSSAVNEELHENRTILTNEDIYDSLS------

6e5oY

0.13

0.12

4.32

0.92

SPARKS-K

RKFASKSRNLADDMVRNSARDLFYHAFANLSRGFGRQGKRTFMTERQY-TKMEDWLTAKLAYEGTYLSKTLAQYTSKNCGFTITYADMDVM--LVRLKKTSDGWATTLNNKELKEYQITYYNRYKRQTVSKWTKGRRDEALFLLKKRFSHRPVQEQFVCLDCGHEVHAAE

5mifA

0.18

0.05

1.54

0.41

CNFpred

-----------RGLITNLIRESGAAVFFVD--------------YTLTPVAYPVPNEQCYAAVQWLLEHG----------------------------------------------------------------------------------------------------

3psfA

0.05

0.04

1.87

0.83

DEthreader

SEKFKAYYLELSKN-TKIREKVRSDFKYYTPMHFRRDPDVFLKLHMSQQYINMDKIFQDISQEVKDNLTKNCQKLVAKTVRHMTLDQAPFIPNNDSGHTIPIIYVEDEYMSPLEYANL-SVRSSEQ------------------------SWALE---------------

1vqzA

0.12

4.15

0.63

MapAlign

--NHSNDTAFNIALEEYAFKHLLDEDQIFLLWINLNNLNYTIISKEDENKAFDFKSFSTPVINTLAQLGVKAEFTGRNDLEIDGKKFCGNAQAYINGRIHHGCLNRIKDTKFGTWDWNYGKSPEFNVRRGIKFTSGKVEVFANVTESKIQDVKYEREDVLKALKTIDI--

1p87B

0.18

0.15

4.99

0.61

MUSTER

ILFVGTKRAASEAV------------------KDAALSCDQFFVNHRW---LGGMLTN--KTVRQSIKRLKDLETQSQDGTDKLTKKEALMRTRELGIKDMGGLPDALFVIDADHEHIAIKEANNLGIPVFAIVDTNSDIPGNDDAIRAVTLYLGAATVREGRSQDLASQ

2pffB

0.13

0.12

4.25

0.43

HHsearch

CYEAYPNTSLPPSILEDSLENNEGVPSTQEQVQDYSAGKQVEISLVNGAKNPPQSLYGLNLT---LR-KAKAPSGL----------DQSRIPFSERKLKFSNRFLPVASPFHSHLLVPASKDIQIPVYDDLRVLSGSSERIIRLPVKWETTTQFKATHILDFGPDINPDD

6ryvA2

0.05

2.27

0.46

CEthreader

VAKAATRDDDDAMCGVWVMYDAVAGKIFSAGGSPDYTDSPATQRAHITTIGEPNTPAEVERVADMGFPRGFANQRMSLVFTNTDGILVAELFNPETREWKQMAPMAVPRNYHSVSILLPDATVFSGGGGMCWVQNVGDSTAGCDKTVDHSDGEIFEPPYLFNEDGSRAAR

(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	0.4504

(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	7d3uD	0.50	5.23	0.007	0.865	model1_7d3uD.pdb.gz
2	4he8L	0.50	5.15	0.046	0.853	model1_4he8L.pdb.gz
3	7a23a	0.49	5.20	0.033	0.841	model1_7a23a.pdb.gz
4	6y794	0.49	5.23	0.026	0.859	model1_6y794.pdb.gz
5	6y795	0.49	5.05	0.054	0.835	model1_6y795.pdb.gz
6	5xtcl	0.49	4.99	0.060	0.824	model1_5xtcl.pdb.gz
7	7jm6A	0.49	5.12	0.046	0.835	model1_7jm6A.pdb.gz
8	5o31L	0.49	5.08	0.054	0.835	model1_5o31L.pdb.gz
9	5gupl	0.49	5.06	0.040	0.835	model1_5gupl.pdb.gz
10	6nbqD	0.48	5.22	0.039	0.841	model1_6nbqD.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:0005178	0.88	integrin 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:0050794	1.00	regulation of cellular process
GO:0010033	1.00	response to organic substance
GO:0009987	0.96	cellular process
GO:0071356	0.94	cellular response to tumor necrosis factor
GO:0070433	0.94	negative regulation of nucleotide-binding oligomerization domain containing 2 signaling pathway
GO:0032496	0.94	response to lipopolysaccharide
GO:0032495	0.94	response to muramyl dipeptide
GO:0032088	0.94	negative regulation of NF-kappaB transcription factor activity
GO:0008104	0.94	protein localization
GO:0044699	0.62	single-organism process
GO:0007165	0.61	signal transduction
GO:0044763	0.57	single-organism cellular process
GO:0016043	0.54	cellular component organization
GO:0007169	0.52	transmembrane receptor protein tyrosine kinase signaling pathway
GO:0007155	0.52	cell adhesion
GO:0006996	0.52	organelle organization
GO:0045197	0.51	establishment or maintenance of epithelial cell apical/basal polarity
GO:0045175	0.51	basal protein localization
GO:0045104	0.51	intermediate filament cytoskeleton organization
GO:0038128	0.51	ERBB2 signaling pathway
GO:0016049	0.51	cell growth
GO:0007229	0.51	integrin-mediated signaling pathway
GO:0007173	0.51	epidermal growth factor receptor signaling pathway
GO:0007049	0.51	cell cycle
GO:0051239	0.50	regulation of multicellular organismal 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:0044446	1.00	intracellular organelle part
GO:0044425	1.00	membrane part
GO:0043229	1.00	intracellular organelle
GO:0005886	1.00	plasma membrane
GO:0005737	1.00	cytoplasm
GO:0043231	0.95	intracellular membrane-bounded organelle
GO:0030056	0.94	hemidesmosome
GO:0016323	0.94	basolateral plasma membrane
GO:0005654	0.94	nucleoplasm
GO:0005634	0.94	nucleus
GO:0044421	0.52	extracellular region part
GO:0009925	0.51	basal plasma membrane
GO:0005604	0.51	basement 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	2z1qB	0.446	4.95	0.067	0.735	1.3.99.3	NA
2	0.060	1thgA	0.438	5.35	0.064	0.771	3.1.1.3	NA
3	0.060	1e1yA	0.416	5.52	0.058	0.771	2.4.1.1	NA
4	0.060	1cleA	0.461	5.21	0.019	0.812	3.1.1.3	NA
5	0.060	3dwbA	0.466	5.05	0.036	0.771	3.4.24.71	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	1mx1B	0.450	5.01	0.056	0.753	0.22	SIA	complex1.pdb.gz	43,57,58,59,62,63
2	0.01	2yl9A	0.455	5.81	0.047	0.847	0.10	UUU	complex2.pdb.gz	66,134,138
3	0.01	1ya8B	0.457	4.75	0.051	0.729	0.34	SIA	complex3.pdb.gz	28,43,44,47

	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.