D-I-TASSER P00326-D1

D-I-TASSER results for P00326-D1

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

Input Sequence in FASTA format

>P00326 (247 residues)
MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVT
PLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNP
RGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTG
YGSAVKVAKVIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKS
IRTVLTF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF
Prediction	CCCCCCCSSSSSSSSCCCCCCCSSSSSSCCCCCCCSSSSSSSSSSCCHHHHHHHCCCCCCCCCSSCCCCSSSSSSSSCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCCCCCCHCHHHHCCCCCCCCCCCCSCCCCSSSCCCCCCCHCHCSSSSCHHHSSSCCCCCCHHHSHHHHCHHHHHHHHHHHHCCCCCCCCSSSSCHHHHHHHHHHCCCCCCCCCCSSSCCCCCHHHHHHHHHCCCCSSSSSC
Confidence	9989984589999981489991999997799899979999999824711788870899999973147532479999689999789992999744777989945579697767032423457645799852135983742333767111425853232785899999788245324467777787764255555311341536899999834302022231133012243899999806993799729
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF
Prediction	8636434030100002337450314516156156420102030000000000013363543100001010001023116605614210000000212024043145434210441442323022322332133644402110210040120002230004036703042000001001000210232033333332121100100221243434134200331304505610420472601100044
	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                 240

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCSSSSSSSSCCCCCCCSSSSSSCCCCCCCSSSSSSSSSSCCHHHHHHHCCCCCCCCCSSCCCCSSSSSSSSCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCCCCCCHCHHHHCCCCCCCCCCCCSCCCCSSSCCCCCCCHCHCSSSSCHHHSSSCCCCCCHHHSHHHHCHHHHHHHHHHHHCCCCCCCCSSSSCHHHHHHHHHHCCCCCCCCCCSSSCCCCCHHHHHHHHHCCCCSSSSSC
MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF

1cdoA

0.51

0.50

14.54

1.50

DEthreader

-ATVGKVIKCKAAVAWEANKPLVIEEIEVDVPHANEIRIKIIATGVCHTDLYHLFEGKHKGFPVVLGHEGAGIVESVGPGVTEFQPGEKVIPLFISQCGECRFCQSPKTNQC-VKGWANESPMSPK-ETRFTCKGRKVLQFLGTSTFSQYTVVNQIAVAKIDPSAPLDTVCLLGCGVSTGFGAAVTAKVEKGSMFGKGDGVPKMVKAYLDKKVKLDEFITHRMPLESVNDAIDLMKHGKCIRTVLSL

7jqaA1

0.88

0.80

22.55

2.96

SPARKS-K

-STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIG---------------------KSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF

5tnxA

0.33

0.32

9.61

0.66

MapAlign

-----DTRAVTAAVARAAGAPFSIEPARIRAPRGDEVLVRVVATGLCHTDLIVRDQYYPVPLPAVLGHEGAGVVEAVGPNVKTLAAGDHVVLT-YGACGHCASCAGGHGAYCRQFFALNFGGADADGQTALRDAGEPLDHFFAQSSFASYALARENNAIKVPKEAPLELLGPLGCGIQTGAGAVIMSAVMAAEGDSPQTFIPQLVQLHLQGRFPFDRLV-KFYPLEQINQAAADSSSGITLKPILRL

7jqaA

0.88

24.72

0.41

CEthreader

-STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF

2fzwA1

0.59

0.53

15.33

2.21

MUSTER

---ANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPGCFPVILGHLGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLG---------------------KSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI

7jqaA

0.89

0.88

24.83

1.13

HHsearch

-STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF

7jqaA1

0.83

0.76

21.35

2.80

FFAS-3D

-STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGKSKDSVPKLVAD---------------------FMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF

6ljhA

0.33

0.32

9.61

1.02

EigenThreader

----PGVITCKAAVVWESSGPVVLEEIRVDPPKASEVRIKMLCASLCHTDVLCTKGFPIPLFPRIPGHEGVGVIESIGKDAKGLKPGDIVMPLYLGECGQCLNCKTGKTNLCHVYPPSFSLMNDGTSRMSIARTGESIYHFASCSTWTEYAVADCNYVLKINPKISYPHASFLSCGFTTGFGATWRELILFSGGVRTQSDLPVIIDKCLNKEIQL---DELEIHLDNIQEAFEILKKPDCVKILIKF

1ht0A

0.86

0.77

21.67

2.94

CNFpred

-STAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTP------------------------GSTCAVFGLGVGLSVVMGCKAAGAARIIAVD

3cosD

0.58

0.57

16.52

1.50

DEthreader

MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFELAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLC-GKISNLPSDQQLMKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINAKVTNGTFFGKSDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSIRTILIF

(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	0.983

(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	7jqaA	0.99	0.25	0.890	0.996	model1_7jqaA.pdb.gz
2	3cosD	0.98	1.09	0.603	1.000	model1_3cosD.pdb.gz
3	1p0fA	0.97	0.76	0.582	0.988	model1_1p0fA.pdb.gz
4	7aasA	0.97	1.32	0.534	1.000	model1_7aasA.pdb.gz
5	2fzwA	0.96	1.31	0.598	0.988	model1_2fzwA.pdb.gz
6	3ukoA	0.96	1.45	0.512	0.996	model1_3ukoA.pdb.gz
7	1cdoA	0.95	1.33	0.545	0.988	model1_1cdoA.pdb.gz
8	4rqtA	0.95	1.27	0.494	0.984	model1_4rqtA.pdb.gz
9	6ljhA	0.91	1.63	0.369	0.976	model1_6ljhA.pdb.gz
10	5tnxA	0.90	1.88	0.321	0.972	model1_5tnxA.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:0016491	0.98	oxidoreductase activity
GO:0016616	0.89	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872	0.71	metal ion binding
GO:0004022	0.71	alcohol dehydrogenase (NAD) activity
GO:0008270	0.70	zinc ion binding
GO:0004024	0.52	alcohol dehydrogenase activity, zinc-dependent

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	0.94	single-organism process
GO:0008152	0.93	metabolic process
GO:0071704	0.90	organic substance metabolic process
GO:0044710	0.90	single-organism metabolic process
GO:0044281	0.83	small molecule metabolic process
GO:0009987	0.74	cellular process
GO:0006066	0.73	alcohol metabolic process
GO:0044237	0.66	cellular metabolic process
GO:0034308	0.65	primary alcohol metabolic process
GO:0044763	0.64	single-organism cellular process
GO:0006067	0.63	ethanol metabolic process
GO:0055114	0.60	oxidation-reduction process
GO:0006069	0.56	ethanol oxidation
GO:0044238	0.53	primary metabolic 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:0044424	1.00	intracellular part
GO:0044444	0.78	cytoplasmic part
GO:0005829	0.64	cytosol

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	0.386	1bxzA	0.766	2.64	0.230	0.878	1.1.1.2	49,52
2	0.379	1cdoB	0.950	1.44	0.545	0.988	1.1.1.1	47,234,239,241
3	0.358	1qlhA	0.990	0.46	0.890	0.996	1.1.1.1	47,49,94,175,179,187,191
4	0.322	1p0fA	0.972	0.76	0.582	0.988	1.1.1.2	47,49,96,179
5	0.158	1p0cA	0.975	0.69	0.582	0.988	1.1.1.2	178,183

	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	0.76	1ht0A	0.992	0.36	0.996	0.996	0.96	NAD	complex1.pdb.gz	47,48,49,52,175,179,191,192,235,242
2	0.70	1u3wA	0.991	0.42	0.996	0.996	1.29	FXY	complex2.pdb.gz	47,49,68,94,111,141,175
3	0.61	1hdxB	0.990	0.46	0.927	0.996	1.83	ZN	complex3.pdb.gz	47,49,68,175
4	0.59	1axgC	0.992	0.36	0.890	0.996	1.77	ETF	complex4.pdb.gz	49,68,94,117,142,175
5	0.58	1u3tA	0.992	0.36	0.902	0.996	1.42	CCB	complex5.pdb.gz	49,58,68,94,95,117,175,191,192

	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.