D-I-TASSER P51843-D1

D-I-TASSER results for P51843-D1

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

Input Sequence in FASTA format

>P51843 (225 residues)
MAGENHQWQGSILYNMLMSAKQTRAAPEAPETRLVDQCWGCSCGDEPGVGREGLLGGRNV
ALLYRCCFCGKDHPRQGSILYSMLTSAKQTYAAPKAPEATLGPCWGCSCGSDPGVGRAGL
PGGRPVALLYRCCFCGEDHPRQGSILYSLLTSSKQTHVAPAAPEARPGGAWWDRSYFAQR
PGGKEALPGGRATALLYRCCFCGEDHPQQGSTLYCVPTSTNQAQA

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MAGENHQWQGSILYNMLMSAKQTRAAPEAPETRLVDQCWGCSCGDEPGVGREGLLGGRNVALLYRCCFCGKDHPRQGSILYSMLTSAKQTYAAPKAPEATLGPCWGCSCGSDPGVGRAGLPGGRPVALLYRCCFCGEDHPRQGSILYSLLTSSKQTHVAPAAPEARPGGAWWDRSYFAQRPGGKEALPGGRATALLYRCCFCGEDHPQQGSTLYCVPTSTNQAQA
Prediction	CCCCCCCCCCSSHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSHHHHHHCCCCSSCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSSSSCCCCCCCCCC
Confidence	998887766310222344311245688787443577634666678888786778886204565554316888887862411110021235567668855556677887788887676788887534676543316877877651213333213321026788766668852134323467787445777630223322212476788777335622366666669
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MAGENHQWQGSILYNMLMSAKQTRAAPEAPETRLVDQCWGCSCGDEPGVGREGLLGGRNVALLYRCCFCGKDHPRQGSILYSMLTSAKQTYAAPKAPEATLGPCWGCSCGSDPGVGRAGLPGGRPVALLYRCCFCGEDHPRQGSILYSLLTSSKQTHVAPAAPEARPGGAWWDRSYFAQRPGGKEALPGGRATALLYRCCFCGEDHPQQGSTLYCVPTSTNQAQA
Prediction	864664624100000012324444444544424144303322146644346543673421100120011256344411001212332543543453453414312313156644336544774431010120021256334401000000231443433473461544431242223474153575366442101012000125734442210231234365368
	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

CCCCCCCCCCSSHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSHHHHHHCCCCSSCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCSSSSCCCCCCCCCC
MAGENHQWQGSILYNMLMSAKQTRAAPEAPETRLVDQCWGCSCGDEPGVGREGLLGGRNVALLYRCCFCGKDHPRQGSILYSMLTSAKQTYAAPKAPEATLGPCWGCSCGSDPGVGRAGLPGGRPVALLYRCCFCGEDHPRQGSILYSLLTSSKQTHVAPAAPEARPGGAWWDRSYFAQRPGGKEALPGGRATALLYRCCFCGEDHPQQGSTLYCVPTSTNQAQA

1w8nA

0.06

0.05

2.31

0.72

CEthreader

-------------------------GEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIGAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRET----GTIFNFHVYSQRQDPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAV

5nrlJ

0.09

3.52

0.55

EigenThreader

HNLDLRFFKIKLLGRSLLNERCLKSFPICHKFFLQLGGNIEMSRETYLSGTRLVPNCPLLWVSLSKIDLKNPVRARSILDRGLLKNDVLFYIAKIQMEIRLGNLDQAELLVTQALQKFPSNALLWVEQIKLFKHGNKSSLKKTIFQDALRRTQNDHRVLLEIGVSFYAEAQYETSLKWLERALKKCSRYGDTWVWLFRTYARLGKDTVDLYNMFDQCEPTYGPEW

6spbF

0.11

0.08

2.74

0.40

FFAS-3D

----KELYRKEIAPKLKEQLANVMEVPRVTKITLNMGLGEAVGDKKI--------------------------IENAVADLEKITGQKPVVTYARKSIAGFKI-------------AAGWPIGVKVTL-------------RSDRMYEFL--DRLLSISLPRVRDFRGLNAKSFDGRGNYSMGVKEQIIFPEID--------YDKIDALRGLDITLTTTARTDD-

2qqpG

0.11

3.84

0.64

SPARKS-K

ICAQSIDPGAVGWFYKYMGAVESGKALGEPDGLLRYSVDAETIECPTVSESDLPLDGKLRLNFIALANINNEALTTRNTFIQTLNNITNWRDLGTGQWAQFAPYYSIYVLPNTYAMAEIGDRTDSVRKVYKGITFEFNAPDQGWWVGAHIPVKPQSETIPAAERFSAGSMTVSASNAIF--------QPSNTVARIVWSITPLPVATVALTTGTGGTNNTSGKFF

1vzyA

0.16

0.05

1.62

0.58

CNFpred

---------EEILEEVLGEKPEILETM---------VRFHCPCSKERF-GKKEIQDMEDGQAEAVCHFCNEKYLFTKEELEGLRDQT------------------------------------------------------------------------------------------------------------------------------------------

4a01A

0.06

0.04

1.96

0.83

DEthreader

------IL--T--LIVCAVIGIAFALQWLLSKVKLSAVHVCARTTAFTARAVMLANGL-----------------------------------------LFEAITGYGLGGSSMALFRVGGYVGGMDLFYASCL-ELAMLYPLIVSSVGICLLQLSTLMTIVVSFALPFTVKLFLVALWAGLIIGFVTEYIPAI-SISFFAAMYGIAAAL-ML-IGLDTAAIGAN

1vt4I3

0.12

4.23

0.95

MapAlign

AIMAEDEAIFEEAHKQVQGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG--

6d4hA

0.13

0.12

4.33

0.60

MUSTER

EEGANVLTTELQHLDSALQASRVHVYMYNRQWKLEHLCSGELITETGYMDQIIEYLYPCLIITPLDCFWEGAKLQSGTAYLLGKPPLRWTNFDPLEFLEELKKINYQVDSWEEMLNKAEVGHG------YMDRPCLNPADPDCPATAPNKNSTKPLDMALVLNGGCHGLSRKYMHWQEEIVGGTVKNSTGSAHALQTMFQLMTPKQMYEHFKGYEYVSHINWNED

5yz0C

0.25

0.13

4.14

0.55

HHsearch

TSERANLAAPSVSH---VSPRKNPSVVIKPEASLPHP---CQTESKPLVGREDSKRKQEESFVDS---WRQRSNTQGSILINLLLK------QPLIPGSSLSLCHLLSSSSESPAGTPLQPPGF------------------GSTLAGMSGL--RT---------------------------------------------------------------------

1vt4I3

0.13

4.45

0.66

CEthreader

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

(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	0.465

(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	6eqoA	0.44	6.01	0.044	0.769	model1_6eqoA.pdb.gz
2	7my9A	0.41	6.15	0.052	0.747	model1_7my9A.pdb.gz
3	5i8iA	0.41	6.11	0.045	0.738	model1_5i8iA.pdb.gz
4	7bamA	0.40	5.83	0.033	0.702	model1_7bamA.pdb.gz
5	5julA	0.40	5.65	0.035	0.680	model1_5julA.pdb.gz
6	7dpaA	0.40	5.98	0.032	0.689	model1_7dpaA.pdb.gz
7	6g2dC	0.40	5.32	0.056	0.644	model1_6g2dC.pdb.gz
8	7mgmA	0.39	5.91	0.043	0.689	model1_7mgmA.pdb.gz
9	6l7iF	0.39	6.14	0.046	0.702	model1_6l7iF.pdb.gz
10	2uvcG	0.39	6.15	0.036	0.707	model1_2uvcG.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:0043565	1.00	sequence-specific DNA binding
GO:0008134	0.81	transcription factor binding
GO:0003712	0.81	transcription cofactor activity
GO:0003714	0.80	transcription corepressor activity
GO:0004871	0.73	signal transducer activity
GO:0003700	0.72	transcription factor activity, sequence-specific DNA binding
GO:0003723	0.71	RNA binding
GO:0000981	0.71	RNA polymerase II transcription factor activity, sequence-specific DNA binding
GO:0032448	0.70	DNA hairpin binding
GO:0004879	0.70	RNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA binding
GO:0005102	0.68	receptor binding
GO:0051427	0.65	hormone receptor binding
GO:0046983	0.65	protein dimerization activity
GO:0042802	0.65	identical protein binding
GO:0042803	0.64	protein homodimerization activity
GO:0035258	0.64	steroid hormone receptor binding
GO:0019904	0.64	protein domain specific 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:0045892	1.00	negative regulation of transcription, DNA-templated
GO:0044699	0.81	single-organism process
GO:0044092	0.81	negative regulation of molecular function
GO:0006357	0.81	regulation of transcription from RNA polymerase II promoter
GO:0043433	0.80	negative regulation of sequence-specific DNA binding transcription factor activity
GO:0000122	0.80	negative regulation of transcription from RNA polymerase II promoter
GO:0008152	0.78	metabolic process
GO:0071704	0.77	organic substance metabolic process
GO:0044238	0.76	primary metabolic process
GO:1901360	0.75	organic cyclic compound metabolic process
GO:1901362	0.74	organic cyclic compound biosynthetic process
GO:0032502	0.74	developmental process
GO:0044767	0.73	single-organism developmental process
GO:0044710	0.73	single-organism metabolic process
GO:0048856	0.72	anatomical structure development
GO:0006629	0.72	lipid metabolic process
GO:0048513	0.71	animal organ development
GO:0044711	0.71	single-organism biosynthetic process
GO:0044702	0.71	single organism reproductive process
GO:0008202	0.71	steroid metabolic process
GO:0003006	0.71	developmental process involved in reproduction
GO:0030325	0.70	adrenal gland development
GO:0008406	0.70	gonad development
GO:0006694	0.70	steroid biosynthetic process
GO:0051179	0.65	localization
GO:0009966	0.65	regulation of signal transduction
GO:0033144	0.64	negative regulation of intracellular steroid hormone receptor signaling pathway
GO:0008584	0.64	male gonad development
GO:0008104	0.64	protein localization

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:0005634	0.93	nucleus
GO:0005737	0.91	cytoplasm
GO:0044444	0.71	cytoplasmic part
GO:0032991	0.69	macromolecular complex
GO:0042788	0.64	polysomal ribosome
GO:0016020	0.64	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	2iy5B	0.353	5.99	0.058	0.636	6.1.1.20	NA
2	0.060	1t3tA	0.367	5.90	0.041	0.636	6.3.5.3	136,138
3	0.060	1z0hB	0.233	5.96	0.033	0.413	3.4.24.69	120
4	0.060	1w36B	0.334	6.31	0.040	0.609	3.1.11.5	151
5	0.060	3ecqB	0.385	6.00	0.042	0.680	3.2.1.97	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:

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
	1	0.01	1lm1A	0.363	5.50	0.045	0.596	0.44	F3S	complex1.pdb.gz	103,104,105,106,107,133,137

	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.