D-I-TASSER P54277-D1

D-I-TASSER results for P54277-D1

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

Input Sequence in FASTA format

>P54277 (202 residues)
MKQLPAATVRLLSSSQIITSVVSVVKELIENSLDAGATSVDVKLENYGFDKIEVRDNGEG
IKAVDAPVMAMKYYTSKINSHEDLENLTTYGFRGEALGSICCIAEVLITTRTAADNFSTQ
YVLDGSGHILSQKPSHLGQGTTVTALRLFKNLPVRKQFYSTAKKCKDEIKKIQDLLMSFG
ILKPDLRIVFVHNKAVIWQKSR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MKQLPAATVRLLSSSQIITSVVSVVKELIENSLDAGATSVDVKLENYGFDKIEVRDNGEGIKAVDAPVMAMKYYTSKINSHEDLENLTTYGFRGEALGSICCIAEVLITTRTAADNFSTQYVLDGSGHILSQKPSHLGQGTTVTALRLFKNLPVRKQFYSTAKKCKDEIKKIQDLLMSFGILKPDLRIVFVHNKAVIWQKSR
Prediction	CCSCCHHHHHHHCCCCSSCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCSSSSSSSSCCCCCCHHHHHHHHHCCCCCCCCCHHHHHHCCCCCCCHHHHHHHHHHCSSSSSSSCCCCCCSSSSSSSCCCCSSCSSSCCCCCCCSSSSSCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCSSSSSSSCCSSSSSCCC
Confidence	9219999999852556124789999999985562499879999963874699999899999989999998622677899977874364568113999998864347999950998865999996798280115447999919998120267608888775258989999999999999984089828999999989995489
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MKQLPAATVRLLSSSQIITSVVSVVKELIENSLDAGATSVDVKLENYGFDKIEVRDNGEGIKAVDAPVMAMKYYTSKINSHEDLENLTTYGFRGEALGSICCIAEVLITTRTAADNFSTQYVLDGSGHILSQKPSHLGQGTTVTALRLFKNLPVRKQFYSTAKKCKDEIKKIQDLLMSFGILKPDLRIVFVHNKAVIWQKSR
Prediction	7551476114201001004310300210020022150540403047311620303031431456104200431001204527204404221011100200031040202022674530120203455534644417354402010451443220034205544444401520350042000011602020314644125358
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCSCCHHHHHHHCCCCSSCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCSSSSSSSSCCCCCCHHHHHHHHHCCCCCCCCCHHHHHHCCCCCCCHHHHHHHHHHCSSSSSSSCCCCCCSSSSSSSCCCCSSCSSSCCCCCCCSSSSSCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCSSSSSSSCCSSSSSCCC
MKQLPAATVRLLSSSQIITSVVSVVKELIENSLDAGATSVDVKLENYGFDKIEVRDNGEGIKAVDAPVMAMKYYTSKINSHEDLENLTTYGFRGEALGSICCIAEVLITTRTAADNFSTQYVLDGSGHILSQKPSHLGQGTTVTALRLFKNLPVRKQFYSTAKKCKDEIKKIQDLLMSFGILKPDLRIVFVHNKAVIWQKSR

1nhjA

0.35

0.34

10.05

1.33

DEthreader

-HMPIQLPLANQIAAGEVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIAS--DL--IISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFL---RTEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

3h4lB1

0.35

0.34

10.20

2.73

SPARKS-K

--QINDIDVHRITSGQVITDLTTAVKELVDNSIDANANQIEIIFKDYGLESIECSDNGDGIDPSNYEFLALKHYTSKIAKFQDVAKVQTLGFRGEALSSLCGIAKLSVITTT-SPPKADKLEYDMVGHITSKTTTSRNKGTTVLVSQLFHNLPVRQKEFSKT--FKRQFTKCLTVIQGYAIINAAIKFSVWNIKNLILSTMR

1nhjA1

0.36

0.35

10.46

1.03

MapAlign

---LPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFL---RTEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

1nhjA

0.36

10.61

0.75

CEthreader

IQVLPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFLRT---EKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

1nhjA1

0.36

10.61

2.41

MUSTER

IQVLPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFLRT---EKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

3h4lB

0.35

0.34

10.06

2.26

HHsearch

--QINDIDVHRITSGQVITDLTTAVKELVDNSIDANANQIEIIFKDYGLESIECSDNGDGIDPSNYEFLALKHYTSKIAKFQDVAKVQTLGFRGEALSSLCGIAKLSVITTT-SPPKADKLEYDMVGHITSKTTTSRNKGTTVLVSQLFHNLPVRQKEFSK--TFKRQFTKCLTVIQGYAIINAAIKFSVWNITKLILSTMR

1nhjA1

0.36

0.35

10.48

2.85

FFAS-3D

IQVLPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFL---RTEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

1nhjA1

0.35

10.34

1.35

EigenThreader

IQVLPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRK---FLRTEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

1b62A

0.36

0.35

10.48

2.58

CNFpred

IQVLPPQLANQIAAGEVVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIASLDDLEAIISLGFRGEALASISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFLR---TEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

1nhjA1

0.35

0.34

10.05

1.33

DEthreader

-HMPIQLPLANQIAAGEVERPASVVKELVENSLDAGATRIDIDIERGGAKLIRIRDNGCGIKKDELALALARHATSKIAS--DL--IISLGFRGEALPSISSVSRLTLTSRTAEQQEAWQAYAEGRDMNVTVKPAAHPVGTTLEVLDLFYNTPARRKFL---RTEKTEFNHIDEIIRRIALARFDVTINLSHNGKIVRQYRA

(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	0.8956

(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	1nhjA	0.96	1.10	0.357	0.985	model1_1nhjA.pdb.gz
2	3na3A	0.87	1.74	0.293	0.931	model1_3na3A.pdb.gz
3	3h4lB	0.82	2.23	0.314	0.896	model1_3h4lB.pdb.gz
4	1h7sA1	0.76	2.23	0.355	0.832	model1_1h7sA1.pdb.gz
5	2q2eB	0.74	2.98	0.193	0.891	model1_2q2eB.pdb.gz
6	2zbkB	0.73	2.97	0.200	0.866	model1_2zbkB.pdb.gz
7	1ah6A	0.62	3.69	0.144	0.802	model1_1ah6A.pdb.gz
8	3d36B	0.43	3.23	0.150	0.520	model1_3d36B.pdb.gz
9	3dgeA	0.43	3.68	0.154	0.545	model1_3dgeA.pdb.gz
10	3sl2A	0.41	2.56	0.167	0.470	model1_3sl2A.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:0003677	1.00	DNA binding
GO:0016787	0.98	hydrolase activity
GO:0016887	0.97	ATPase activity
GO:0003697	0.97	single-stranded DNA 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:0050896	0.99	response to stimulus
GO:0044260	0.99	cellular macromolecule metabolic process
GO:0044238	0.99	primary metabolic process
GO:0034641	0.99	cellular nitrogen compound metabolic process
GO:0006281	0.98	DNA repair
GO:0006298	0.97	mismatch repair

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:0043234	0.99	protein complex
GO:0032300	0.98	mismatch repair complex
GO:0044446	0.92	intracellular organelle part
GO:0044428	0.89	nuclear part
GO:0032389	0.73	MutLalpha complex
GO:0044454	0.61	nuclear chromosome part
GO:0005712	0.60	chiasma
GO:0000795	0.60	synaptonemal complex

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	0.376	3g75A	0.693	2.15	0.158	0.782	5.99.1.3	27,31,34,35,37,56,61,141,188
2	0.126	1kznA	0.720	2.33	0.133	0.822	5.99.1.3	56,61,91,141
3	0.060	3ig5A	0.398	5.77	0.068	0.703	6.3.2.2	NA
4	0.060	1ytmA	0.394	5.75	0.042	0.683	4.1.1.49	NA
5	0.060	1l0oA	0.432	2.69	0.209	0.490	2.7.11.1	27

	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	0.78	1b62A	0.952	1.15	0.357	0.985	1.67	ADP	complex1.pdb.gz	31,35,56,60,61,69,75,76,77,91,92,93,94,95,96,97,141
2	0.57	2zbkF	0.726	2.95	0.206	0.866	1.40	RDC	complex2.pdb.gz	31,32,34,35,56,60,141,143
3	0.48	3g75B	0.695	2.12	0.158	0.782	1.22	B48	complex3.pdb.gz	28,32,35,56,59,62,143
4	0.47	3g7bA	0.697	2.07	0.158	0.782	0.96	B47	complex4.pdb.gz	28,31,32,56,59,60,61,62,69,70,113,141,143
5	0.45	3q5lC	0.630	3.83	0.175	0.812	0.89	KX2	complex5.pdb.gz	31,32,34,35,56,59,61,94,95,96,97
6	0.25	3opdA	0.632	3.97	0.169	0.822	1.00	HIE	complex6.pdb.gz	31,35,56,61,67,68,94,97,98,121,141,143
7	0.24	3pehA	0.654	3.67	0.161	0.842	0.95	IBD	complex7.pdb.gz	35,56,59,60,61,94,97,112,141,143
8	0.19	1s14A	0.649	2.05	0.192	0.723	0.80	NOV	complex8.pdb.gz	31,56,59,60,61,62,112

	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.