Receptor
PDB id Resolution Class Description Source Keywords
4EY2 1.17 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF NDM-1 BOUND TO HYDROLYZED METHICILLIN KLEBSIELLA PNEUMONIAE METALLO-BETA-LACTAMASE ANTIBIOTIC HYDROLASE-ANTIBIOTIC COM
Ref.: NEW DELHI METALLO-BETA-LACTAMASE: STRUCTURAL INSIGH BETA-LACTAM RECOGNITION AND INHIBITION J.AM.CHEM.SOC. V. 134 11362 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0RM A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
398.431 C17 H22 N2 O7 S CC1([...
ZN A:302;
A:303;
B:302;
B:303;
B:304;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EXS 2.4 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF NDM-1 BOUND TO L-CAPTOPRIL KLEBSIELLA PNEUMONIAE METALLO-BETA-LACTAMASE ANTIBIOTIC HYDROLASE-ANTIBIOTIC COM
Ref.: NEW DELHI METALLO-BETA-LACTAMASE: STRUCTURAL INSIGH BETA-LACTAM RECOGNITION AND INHIBITION J.AM.CHEM.SOC. V. 134 11362 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
2 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
3 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
4 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
5 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4RL0 - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
2 4RL2 - 3S3 C16 H20 N3 O5 S C[C@@H]1CS....
3 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
4 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
5 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
6 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
7 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4RL0 - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
2 4RL2 - 3S3 C16 H20 N3 O5 S C[C@@H]1CS....
3 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
4 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
5 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
6 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
7 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0RM; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 0RM 1 1
2 0WO 0.575 0.786885
3 PNK 0.506667 0.803571
4 ZZ7 0.5 0.849057
5 JSE 0.416667 0.625
6 JSC 0.416667 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EXS; Ligand: X8Z; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 4exs.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QH5 GBP 0.01941 0.4038 3.46154
2 1KAE HSO 0.01069 0.41088 8.45588
3 2BR6 HSL 0.0007324 0.42474 8.73016
4 1WRA PC 0.0006635 0.47708 9.92647
5 4ZO3 C6L 0.0056 0.41998 13.9706
6 1Z0N BCD 0.004973 0.42438 16.6667
7 5LE1 6UW 0.0000005029 0.641 49.6241
Pocket No.: 2; Query (leader) PDB : 4EXS; Ligand: X8Z; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 4exs.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L24 GOA 0.007526 0.41266 2.57353
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