Receptor
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
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...
BYS A:250;
B:250;
Valid;
Valid;
none;
none;
ic50 = 0.0037 uM
342.343 C19 H18 O6 c1ccc...
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 35 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 ic50 = 0.7 uM 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 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 ic50 = 0.7 uM 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-....
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: BYS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BYS 1 1
2 BDS 0.803922 1
3 I2E 0.451613 0.763158
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 1jje.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.001466 0.46457 None
2 5V1B 8UY 0.004511 0.44043 1.8018
3 5D9G GLU ASN LEU TYR PHE GLN 0.005204 0.43221 1.8018
4 5EZ1 ICB 0.0206 0.40854 1.8018
5 5H2U 1N1 0.0113 0.40326 1.8018
6 2OVD DAO 0.005573 0.4386 2.1978
7 2VDF OCT 0.001293 0.46487 2.7027
8 4ZO3 C6L 0.008608 0.41686 2.7027
9 1YP4 ADP 0.00454 0.41379 2.7027
10 4O8A 2OP 0.01506 0.40434 2.7027
11 3VRV YSD 0.02788 0.40096 2.7027
12 4OYA 1VE 0.03827 0.40317 3.15315
13 4IAW LIZ 0.01205 0.40975 3.19149
14 2G30 ALA ALA PHE 0.00006997 0.50583 3.6036
15 4BTV RB3 0.02019 0.41022 3.6036
16 3NZ1 3NY 0.02306 0.40277 3.6036
17 1KOR SIN 0.02947 0.41921 4.05405
18 1KOR ANP 0.03008 0.41921 4.05405
19 1KOR ARG 0.02947 0.41921 4.05405
20 5JZJ AN2 0.007035 0.40899 4.5045
21 1KGI T4A 0.006558 0.40508 4.72441
22 2PNC CLU 0.00493 0.44469 4.95496
23 4WOE ADP 0.01956 0.40838 4.95496
24 1GT4 UNA 0.008201 0.40597 5.03145
25 1M5B BN1 0.04855 0.4139 5.40541
26 4RYV ZEA 0.003277 0.43723 5.80645
27 4FFG 0U8 0.0344 0.40322 5.85586
28 1JLX GAL A2G MBN 0.02688 0.40196 6.30631
29 2P1E LAC 0.006525 0.42833 6.75676
30 5MRH Q9Z 0.007744 0.4236 7.20721
31 2R2N KYN 0.02539 0.41178 7.20721
32 4DSU BZI 0.00464 0.44234 7.93651
33 2XG5 EC2 0.01055 0.42176 8.09249
34 2XG5 EC5 0.01055 0.42176 8.09249
35 4B1L FRU 0.009763 0.40609 8.48485
36 4KBA 1QM 0.008402 0.42183 8.55856
37 4I54 1C1 0.01078 0.40415 8.55856
38 1WRA PC 0.0002495 0.51257 9.00901
39 3JQ3 ADP 0.01749 0.40186 9.00901
40 1QKQ MAN 0.001354 0.42453 9.85915
41 5LNE A2G GAL 0.004934 0.44037 10.3659
42 1I1E DM2 0.01186 0.41892 11.2613
43 2BR6 HSL 0.001834 0.42338 16.2162
44 3JU6 ANP 0.007627 0.42876 19.3694
45 1KJ1 MAN 0.0124 0.42011 22.0183
Pocket No.: 2; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 1jje.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z0N BCD 0.02151 0.4096 None
2 5LI1 ANP 0.007176 0.40005 1.8018
3 3OYW TDG 0.01837 0.40915 2.98507
4 4KAX 4IP 0.01149 0.41964 3.10559
5 4ZCW 4NG 0.01097 0.40024 3.15315
6 4JGP PYR 0.002781 0.45396 3.22581
7 4OIT MAN 0.002731 0.4278 3.53982
8 5TH5 MET 0.01974 0.40967 3.6036
9 1FHX 4IP 0.01545 0.41302 3.87597
10 2AL2 2PG 0.01039 0.4088 4.05405
11 5HJQ I3P 0.02065 0.40651 4.5045
12 5OFW 9TW 0.01951 0.40907 4.95496
13 4CLI 5P8 0.02074 0.40282 4.95496
14 1OIJ AKG 0.01998 0.40207 4.95496
15 5FUI APY 0.008815 0.42636 5.30303
16 1MAI I3P 0.03249 0.40065 5.34351
17 3B6R CRN 0.007284 0.42521 5.40541
18 3HZT J60 0.01872 0.40041 5.40541
19 3HQP OXL 0.0202 0.40624 6.75676
20 4MPO AMP 0.02161 0.40434 7.18954
21 4Q4X SIA 0.01054 0.4209 7.20721
22 4Y2B EPK 0.02349 0.40365 7.20721
23 4JBL MET 0.02299 0.40413 7.65766
24 4RQL SNE 0.01745 0.40597 9.45946
25 2F5Z FAD 0.01701 0.40858 19.8198
Pocket No.: 3; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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