Receptor
PDB id Resolution Class Description Source Keywords
1M2X 1.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE BLAB OF CHRYSEOBACTERIUM MENINGOSEPTICUM IN COMPLEX WITH THE INHIBIC APTOPRIL ELIZABETHKINGIA MENINGOSEPTICA ALPHA-BETA/BETA-ALPHA FOLD. HYDROLASE
Ref.: THE 1.5 A STRUCTURE OF CHRYSEOBACTERIUM MENINGOSEPT ZN-BETA-LACTAMASE IN COMPLEX WITH THE INHIBITOR, D- J.BIOL.CHEM. V. 278 23868 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:801;
B:802;
C:803;
D:804;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MCO A:811;
B:812;
C:813;
D:814;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki ~ 85 uM
217.285 C9 H15 N O3 S C[C@H...
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
ZN A:900;
A:901;
A:902;
B:900;
B:901;
B:902;
C:900;
C:901;
C:902;
D:900;
D:901;
D:902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
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
1M2X 1.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE BLAB OF CHRYSEOBACTERIUM MENINGOSEPTICUM IN COMPLEX WITH THE INHIBIC APTOPRIL ELIZABETHKINGIA MENINGOSEPTICA ALPHA-BETA/BETA-ALPHA FOLD. HYDROLASE
Ref.: THE 1.5 A STRUCTURE OF CHRYSEOBACTERIUM MENINGOSEPT ZN-BETA-LACTAMASE IN COMPLEX WITH THE INHIBITOR, D- J.BIOL.CHEM. V. 278 23868 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
3 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
4 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
5 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
6 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
7 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
8 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
9 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
10 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
11 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
12 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
13 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
14 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
15 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
16 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
17 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
18 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
19 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
20 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
21 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
22 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
23 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
24 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
25 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
26 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
27 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
28 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
29 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
30 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
31 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
32 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
33 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCO; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MCO 1 1
2 X8Z 1 1
3 N8P 0.488889 0.847826
4 N7P 0.488889 0.847826
5 ZAH 0.428571 0.777778
6 GHE 0.423077 0.8
7 SLC 0.407407 0.803922
8 ALA PRO 0.403846 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 1m2x.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FNU PMP UD1 0.02796 0.41857 2.69058
2 1HZP DAO 0.04473 0.40844 4.03587
3 2IDX ATP 0.01047 0.41601 4.08163
4 3PY5 AMP 0.0006124 0.48074 5.38117
5 5BSR COA 0.03098 0.43613 5.38117
6 2JFQ DGL 0.01484 0.40524 6.72646
7 2WMC MGP 0.01374 0.4235 6.74157
8 2VCH UDP 0.02338 0.41579 8.52018
9 1WRA PC 0.0009877 0.43001 10.3139
Pocket No.: 2; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 1m2x.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TPY SAH 0.0369 0.40054 3.58744
2 3S43 478 0.03541 0.40288 17.1717
Pocket No.: 3; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 1m2x.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GD4 NAD 0.03552 0.40177 6.27803
Pocket No.: 4; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 1m2x.bio4) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NT4 G1P 0.01062 0.40025 7.17489
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