Receptor
PDB id Resolution Class Description Source Keywords
5K8P 2.2 Å EC: 3.5.99.8 ZN2+/TETRAHEDRAL INTERMEDIATE-BOUND R289A 5-NITROANTHRANILAT AMINOHYDROLASE BRADYRHIZOBIUM SP. NITROAROMATICS DEAMINASE METALLOENZYME HYDROLASE
Ref.: ENZYMATIC HYDROLYSIS BY TRANSITION-METAL-DEPENDENT NUCLEOPHILIC AROMATIC SUBSTITUTION. NAT.CHEM.BIOL. V. 12 1031 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
D:501;
H:501;
C:501;
B:501;
G:501;
E:501;
F:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL D:502;
H:503;
F:502;
E:503;
G:503;
A:503;
B:503;
C:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
6R8 B:502;
A:502;
E:502;
G:502;
C:502;
H:502;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
200.149 C7 H8 N2 O5 C1C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K8P 2.2 Å EC: 3.5.99.8 ZN2+/TETRAHEDRAL INTERMEDIATE-BOUND R289A 5-NITROANTHRANILAT AMINOHYDROLASE BRADYRHIZOBIUM SP. NITROAROMATICS DEAMINASE METALLOENZYME HYDROLASE
Ref.: ENZYMATIC HYDROLYSIS BY TRANSITION-METAL-DEPENDENT NUCLEOPHILIC AROMATIC SUBSTITUTION. NAT.CHEM.BIOL. V. 12 1031 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
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 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
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 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6R8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6R8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5k8p.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5k8p.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5k8p.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5k8p.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: 32
This union binding pocket(no: 5) in the query (biounit: 5k8p.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XSS XYP 0.001287 0.43929 1.58228
2 5IE3 OXD 0.01182 0.42514 1.88235
3 5IE3 AMP 0.01182 0.42514 1.88235
4 1QMG DMV 0.0153 0.40023 1.88235
5 3C6K MTA 0.04595 0.40117 2.09974
6 3C6K SPD 0.04595 0.40117 2.09974
7 2O4C NAD 0.02794 0.40941 2.36842
8 4F9U PBD 0.002382 0.43271 2.5641
9 2VL1 GLY GLY 0.000816 0.45775 2.58824
10 4U44 3D9 0.01425 0.40672 2.71084
11 5BX3 NOJ 0.009311 0.4117 2.82353
12 3VC1 GST 0.02277 0.42328 3.20513
13 3VC1 SAH 0.02277 0.42328 3.20513
14 2WMC MGP 0.01856 0.41565 3.37079
15 2WET FAD 0.04691 0.40711 3.52941
16 3T95 PAV 0.008761 0.41053 3.8806
17 3PB9 1BN 0.003003 0.41908 3.93939
18 4Y85 499 0.01264 0.40731 4.51807
19 4DYO SD4 0.00198 0.43653 4.74227
20 3SI2 PBD 0.004295 0.42571 4.89297
21 3EJW PAV 0.01155 0.40005 5.07937
22 4QOM PYG 0.01916 0.40392 5.17647
23 3AWJ COA 0.01566 0.40655 5.97015
24 4PXD 1AL 0.001882 0.45218 6.11765
25 1TJY PAV 0.007603 0.41355 7.27848
26 3PBB PBD 0.006434 0.42574 7.59878
27 1Y0Y L2O VAL VAL ASP 0.004856 0.42313 9.06516
28 2BEK ATP 0.006507 0.44831 9.72763
29 4IRX INS 0.0106 0.40437 10.8108
30 3KC1 2T6 0.01332 0.41005 13.6499
31 1Q7L GLY 0.0002001 0.49144 25.7576
32 3ZS9 ADP ALF 0.02103 0.40954 36.8421
Pocket No.: 6; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5k8p.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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