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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 38 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 32 families.
1 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
5 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
6 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
7 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
8 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
9 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
10 6EW3 ic50 = 0.04 nM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
11 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
12 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
13 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
14 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
15 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
16 5MXR ic50 = 1.9 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
17 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
18 5MXQ ic50 = 6.2 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
19 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
20 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
21 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
22 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
23 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
24 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
25 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
26 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
27 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
28 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
29 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
30 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
31 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
32 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
33 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
34 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
35 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
36 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
37 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
38 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
39 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
40 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
41 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
42 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
43 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
44 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
45 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
46 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
47 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
48 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
49 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
50 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
51 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
52 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
53 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
54 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
55 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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 X8Z 1 1
2 MCO 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 0.74
9 LEU PRO 0.403509 0.716981
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: 25
This union binding pocket(no: 1) in the query (biounit: 1m2x.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2WZM NA7 1.34529
2 5AHO TLA 1.79372
3 4R5Z PMP 2.24215
4 2FNU PMP UD1 2.69058
5 6CGZ HL6 2.69058
6 5UFC DR2 2.69058
7 5HIP 61O 3.58744
8 2BR6 HSL 4.03587
9 4I4Z 2NE 4.03587
10 3KA2 2NC 4.03587
11 1HZP DAO 4.03587
12 3PF7 MLA 4.4843
13 2CJF RP4 5.09554
14 3PY5 AMP 5.38117
15 5BSR COA 5.38117
16 4U31 MVP 5.38117
17 5CSD ACD 6.28931
18 5L9Z GUX 6.49351
19 2JFQ DGL 6.72646
20 2WMC MGP 6.74157
21 1IUP ALQ 7.62332
22 3VZ3 SSN 7.62332
23 2VCH UDP 8.52018
24 2AZC 3TL 9.09091
25 1WRA PC 10.3139
Pocket No.: 2; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1m2x.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQE CQE 3.58744
2 1KPG SAH 3.58744
3 1TPY SAH 3.58744
4 2APH AMU ALA GMA LYS DAL DAL NH2 3.63636
5 4JR7 GNP 4.03587
6 3S43 478 17.1717
Pocket No.: 3; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 1m2x.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3GD4 NAD 6.27803
2 2FR6 CTN 6.84932
3 2FR6 URI 6.84932
4 2ZXG S23 8.07175
5 5EIB GTP 8.07175
Pocket No.: 4; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1m2x.bio4) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1NT4 G1P 7.17489
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