Receptor
PDB id Resolution Class Description Source Keywords
2YAJ 1.81 Å EC: 4.1.1.83 CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME WITH BOUND SUBSTR CLOSTRIDIUM SCATOLOGENES LYASE RADICAL CHEMISTRY METALLOENZYME IRON-SULFUR CENTER
Ref.: STRUCTURAL BASIS FOR A KOLBE-TYPE DECARBOXYLATION C BY A GLYCYL RADICAL ENZYME. J.AM.CHEM.SOC. V. 133 14666 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HP A:1898;
C:1898;
Valid;
Valid;
none;
none;
submit data
152.147 C8 H8 O3 c1cc(...
SF4 B:87;
B:88;
D:87;
D:88;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YAJ 1.81 Å EC: 4.1.1.83 CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME WITH BOUND SUBSTR CLOSTRIDIUM SCATOLOGENES LYASE RADICAL CHEMISTRY METALLOENZYME IRON-SULFUR CENTER
Ref.: STRUCTURAL BASIS FOR A KOLBE-TYPE DECARBOXYLATION C BY A GLYCYL RADICAL ENZYME. J.AM.CHEM.SOC. V. 133 14666 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4HP 1 1
2 ENO 0.625 0.782609
3 HPP 0.545455 0.904762
4 PAC 0.5 0.684211
5 YI6 0.473684 0.75
6 34H 0.459459 0.826087
7 TYR 0.447368 0.642857
8 DTY 0.447368 0.642857
9 DHY 0.432432 0.76
10 IO2 0.422222 0.75
11 3HP 0.421053 0.95
12 3C4 0.410256 0.76
13 PHB 0.40625 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YAJ; Ligand: 4HP; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2yaj.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HSS MLA 0.0127 0.40886 2.32558
2 1DR1 NAP 0.02614 0.4098 3.1746
3 1VLH PNS 0.007668 0.41321 4.04624
4 4XDA RIB 0.009679 0.40426 4.65116
5 5JIB OIA 0.01288 0.40162 4.65116
6 4RYV ZEA 0.01175 0.40028 5.16129
7 2TOH HBI 0.01421 0.40674 5.81395
8 1IGW PYR 0.01746 0.40396 5.81395
9 3WCS MAN NAG 0.01549 0.40314 5.81395
10 4RQL SNE 0.00961 0.41534 5.88235
11 3G6M CFF 0.00143 0.45665 6.97674
12 3Q9T FAY 0.03039 0.40646 6.97674
13 4W6Z 8ID 0.02371 0.41097 7.78098
14 3WCZ CIT 0.003202 0.41249 8.13953
15 1KOJ PAN 0.009779 0.41005 8.13953
16 4K7O EKZ 0.01445 0.40156 8.33333
17 3WQV GCS GCS GCS GCS GCS 0.007746 0.41332 9.30233
18 2IHT TPP 0.01712 0.40623 9.30233
19 2F5Z FAD 0.04908 0.40169 9.30233
20 1XXR MAN 0.01709 0.40135 9.31677
21 1VBO MAN 0.0105 0.40092 10.0671
22 2VBF TPP 0.009202 0.42353 10.4651
23 1S9A BEZ 0.005314 0.42124 11.6279
24 1CZA G6P 0.007212 0.401 11.6279
25 1RSG FAD 0.04834 0.40044 11.6279
26 5FAW CHT 0.00002429 0.54225 38.0368
27 5A0U CHT 0.0003236 0.48654 43.522
Pocket No.: 2; Query (leader) PDB : 2YAJ; Ligand: 4HP; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2yaj.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A91 GLU 0.006557 0.42025 3.48837
2 5E9G GLV 0.007384 0.42644 4.65116
3 1F8I GLV 0.007501 0.426 4.65116
4 2E40 LGC 0.01715 0.40307 4.65116
5 1YQC GLV 0.003319 0.41277 5.29412
6 3PA8 621 0.0163 0.40204 6.29921
7 3G3N TC8 0.01485 0.40979 8.13953
8 1VJ7 GPX 0.01239 0.40502 9.30233
9 5T9C G3P 0.0135 0.40643 9.70149
10 5JSP DQY 0.01782 0.40132 9.95025
11 1DZK PRZ 0.005813 0.40458 10.4651
12 2OG7 SIN 0.01635 0.40475 12.7907
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