Receptor
PDB id Resolution Class Description Source Keywords
4RL0 1.3 Å EC: 3.5.2.6 STRUCTURAL AND MECHANISTIC INSIGHTS INTO NDM-1 CATALYZED HYD CEPHALOSPORINS KLEBSIELLA PNEUMONIAE NDM-1 ANTIBIOTIC HYDROLYSIS HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO NDM-1 CATA HYDROLYSIS OF CEPHALOSPORINS. J.AM.CHEM.SOC. V. 136 14694 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:302;
B:301;
A:301;
B:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
3S0 B:303;
A:303;
Valid;
Valid;
none;
none;
submit data
442.401 C16 H18 N4 O9 S CO/N=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RL0 1.3 Å EC: 3.5.2.6 STRUCTURAL AND MECHANISTIC INSIGHTS INTO NDM-1 CATALYZED HYD CEPHALOSPORINS KLEBSIELLA PNEUMONIAE NDM-1 ANTIBIOTIC HYDROLYSIS HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO NDM-1 CATA HYDROLYSIS OF CEPHALOSPORINS. J.AM.CHEM.SOC. V. 136 14694 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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....
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: 3S0; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3S0 1 1
2 KOV 0.422018 0.797297
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RL0; Ligand: 3S0; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4rl0.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QH5 GBP 0.01837 0.40043 3.71901
2 1N46 PFA 0.01597 0.40771 4.13223
3 3LLZ GAL NGA 0.01306 0.42237 6.01504
4 5U5G NAP 0.02307 0.40381 6.19835
5 4CLI 5P8 0.04241 0.40258 7.43802
6 5LNE A2G GAL 0.005292 0.42829 7.85124
7 5VE5 GSH 0.004956 0.42729 13.5279
8 4ZO3 C6L 0.00274 0.42053 15.7025
9 2ZYJ PGU 0.02141 0.40284 16.9421
Pocket No.: 2; Query (leader) PDB : 4RL0; Ligand: 3S0; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4rl0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F5Z BEZ 0.01626 0.41188 4.95868
2 2G50 PYR 0.0226 0.40369 5.3719
3 3VMG 9CA 0.01265 0.40474 6.08696
4 2WTX VDO 0.01852 0.40033 6.19835
5 2WTX UDP 0.01758 0.40033 6.19835
6 1COY AND 0.01233 0.42442 7.02479
7 2BR6 HSL 0.004183 0.40821 16.1157
Pocket No.: 3; Query (leader) PDB : 4RL0; Ligand: 3S0; 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: 4rl0.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RL0; Ligand: 3S0; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 4rl0.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OFG PCG 0.004581 0.40461 None
2 4C2V YJA 0.02782 0.40714 2.89256
3 4LNU GDP 0.008525 0.42497 4.13223
4 1HDC CBO 0.01057 0.41686 4.13223
5 3QP8 HL0 0.006254 0.42231 5.43478
6 1ZDT PEF 0.01143 0.42311 5.78512
7 1KAE HSO 0.003515 0.42468 9.50413
8 2QRD ADP 0.006597 0.419 10.3093
9 2Q4H AMP 0.01698 0.41569 11.5702
10 1IOW PHY 0.0462 0.40002 13.2231
11 1IOW ADP 0.0462 0.40002 13.2231
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