Receptor
PDB id Resolution Class Description Source Keywords
1jjt 1.8 Å EC: 3.5.2.6 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN WITH A BIARYL SUCCINIC ACID INHIBITOR (1) PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR SUCCINIC ACID INHIBITOR IMETALLO-BETA-LACTAMASE HYDROLASE
Ref.: SUCCINIC ACIDS AS POTENT INHIBITORS OF PLASMID-BORN METALLO-BETA-LACTAMASE. J.BIOL.CHEM. V. 276 31913 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:260;
B:260;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BDS A:250;
B:250;
Valid;
Valid;
none;
none;
ic50 = 0.009 uM
386.352 C20 H18 O8 c1cc2...
ZN A:251;
A:252;
A:261;
B:251;
B:252;
B:261;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
1JJE 1.8 Å EC: 3.5.2.6 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN WITH A BIARYL SUCCINIC ACID INHIBITOR (11) PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR SUCCINIC ACID INHIBITOR IMETALLO-BETA-LACTAMASE HYDROLASE
Ref.: SUCCINIC ACIDS AS POTENT INHIBITORS OF PLASMID-BORN METALLO-BETA-LACTAMASE. J.BIOL.CHEM. V. 276 31913 2001
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
2 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
3 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
4 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
5 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
6 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
7 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
8 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
9 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6R73 - LMP C17 H27 N3 O6 S C[C@H]1[C@....
2 6RZR - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
3 6RZS - LHT C22 H27 N3 O8 S C[C@@H]1[C....
4 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
5 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
7 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
8 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
9 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
10 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
11 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
12 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 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 6D1H Ki = 190.2 uM KED C10 H10 N O4 P c1ccc2c(c1....
4 6V1M - QNA C10 H9 B F O5 [B-]1([C@@....
5 6OVZ - N9M C9 H9 N O5 c1ccc(cc1)....
6 6D1B Ki = 123.7 uM FUJ C11 H11 O6 P COc1ccc2c(....
7 6LJ6 ic50 = 11.1 uM EFF C10 H18 N2 O2 S C[C@H](CS)....
8 6LJ8 ic50 = 19.8 uM EG0 C11 H19 N O3 S C[C@H](CS)....
9 4RL0 - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
10 5O2E - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
11 5YPN - LMP C17 H27 N3 O6 S C[C@H]1[C@....
12 6NY7 - L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
13 6LJ0 ic50 = 6.9 uM EER C10 H17 N O3 S C[C@H](CS)....
14 5YPK - HIW C12 H19 N3 O5 S [H]/N=CNCC....
15 5O2F - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
16 6D1E - XJE C12 H13 O6 P Cc1cc2c(c(....
17 6D1D Ki = 33.8 uM GTV C12 H13 O5 P Cc1cc(c2c(....
18 4RL2 - 3S3 C16 H20 N3 O5 S C[C@@H]1CS....
19 6RMF - K9B C19 H29 B N3 O6 [B-]1([C@H....
20 6EFJ Ki = 477 uM O5E C15 H14 N6 O c1ccc(cc1)....
21 6D1I Ki = 81 uM T6Z C11 H12 N O4 P CN1c2ccccc....
22 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
23 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
24 6LJ5 ic50 = 4.9 uM EF0 C10 H17 N O3 S C[C@H](CS)....
25 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
26 6LJ2 ic50 = 4.6 uM EKX C14 H17 N O3 S C[C@H](CS)....
27 6MDU Ki = 56 uM N1G C17 H13 N7 O c1ccc(cc1)....
28 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
29 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
30 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
31 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
32 6D1F - P9T C10 H7 F2 O5 P c1c(cc(c2c....
33 6O3R - XJE C12 H13 O6 P Cc1cc2c(c(....
34 6LIZ ic50 = 20.4 uM EEO C11 H19 N O3 S C[C@H](CS)....
35 6LIP ic50 = 75 uM EEL C9 H15 N O3 S2 C1C[C@@H](....
36 6D1A Ki = 44.3 uM TWB C12 H13 O5 P Cc1cc2c(cc....
37 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
38 6LJ7 ic50 = 27.9 uM EFR C11 H20 N2 O2 S C[C@H](CS)....
39 6D1K Ki = 741.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
40 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
41 6D1J Ki = 56.2 uM 7SX C12 H14 N O4 P Cc1cc(c2c(....
42 6TGD - N8Q C12 H14 N4 O S c1cc(cnc1)....
43 6LJ4 ic50 = 28.4 uM EF9 C10 H17 N O3 S C[C@H](CS)....
44 6OL8 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
45 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
46 6LJ1 ic50 = 4.6 uM EEX C14 H17 N O3 S C[C@H](CS)....
47 6D1C - VKE C11 H9 O7 P c1c2c(cc3c....
48 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
49 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
50 6D1G Ki = 34.2 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
51 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
52 6DD0 Ki = 3.3 uM P9T C10 H7 F2 O5 P c1c(cc(c2c....
53 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
54 6RPN ic50 = 0.2 uM KDZ C16 H16 B O5 S [B-]1([C@H....
55 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
56 6TM9 ic50 = 0.23 uM 9NW C16 H21 Cl2 N5 O2 S c1cc(c(cc1....
57 5NI0 ic50 = 1.8 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
58 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
59 6JN6 Ki = 0.07 uM BY0 C14 H18 B N O4 S B([C@@H](C....
60 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
61 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
62 6EW3 ic50 = 0.04 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
63 6O5T Ki = 0.316 uM L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
64 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
65 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
66 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
67 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
68 6TGI Ki = 41 uM N8Z C9 H12 Cl N5 S CCn1c(nnc1....
69 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
70 5MXR ic50 = 6.2 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
71 6SP7 ic50 = 0.026 uM K9B C19 H29 B N3 O6 [B-]1([C@H....
72 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
73 5MXQ ic50 = 1.9 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
74 6J8R Ki = 0.76 uM BHU C5 H12 B N O3 S B(CNC(=O)[....
75 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
76 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
77 6YRP Kd = 389 nM PJB C17 H16 N4 O4 S COc1ccc(c(....
78 6DD1 Ki = 22.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
79 6ZGM - QKK C12 H11 F2 N7 O5 S2 [H]/N=C(N)....
80 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
81 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
82 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
83 6V1P - QNA C10 H9 B F O5 [B-]1([C@@....
84 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
85 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
86 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
87 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
88 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
89 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
90 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
91 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
92 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
93 6TMC ic50 = 0.53 uM NL5 C14 H19 N3 O3 S CC(C)OCc1c....
94 6R73 - LMP C17 H27 N3 O6 S C[C@H]1[C@....
95 6RZR - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
96 6RZS - LHT C22 H27 N3 O8 S C[C@@H]1[C....
97 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
98 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
99 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
100 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
101 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
102 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
103 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
104 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
105 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
106 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
107 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
108 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BDS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BDS 1 1
2 BYS 0.803922 1
3 I2E 0.538462 0.763158
4 0HN 0.423077 0.771429
Similar Ligands (3D)
Ligand no: 1; Ligand: BDS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1jje.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1jje.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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