Structure of PDB 1jjt Chain A Binding Site BS04

Receptor Information
>1jjt Chain A (length=220) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESKK
Ligand information
Ligand IDBDS
InChIInChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyFFYBYVPVYLMLAR-KBPBESRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(O)=O
ACDLabs 10.04O=C(O)C(Cc2ccc1OCOc1c2)C(C(=O)O)Cc3ccc4OCOc4c3
CACTVS 3.341OC(=O)[CH](Cc1ccc2OCOc2c1)[CH](Cc3ccc4OCOc4c3)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C[C@@H]([C@H](Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
OpenEye OEToolkits 1.5.0c1cc2c(cc1CC(C(Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
FormulaC20 H18 O8
Name2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
ChEMBLCHEMBL1231277
DrugBankDB02154
ZINCZINC000012501665
PDB chain1jjt Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1jjt Succinic acids as potent inhibitors of plasmid-borne IMP-1 metallo-beta-lactamase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V25 W28 F51 H79 S80 D81 H139 C158 K161 G166 N167 H197
Binding residue
(residue number reindexed from 1)		V23 W26 F49 H77 S78 D79 H137 C156 K159 G164 N165 H195
Annotation score1
Binding affinityMOAD: ic50=0.009uM
PDBbind-CN: -logKd/Ki=8.05,IC50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H77 H79 D81 H139 C158 K161 N167 H197
Catalytic site (residue number reindexed from 1) H75 H77 D79 H137 C156 K159 N165 H195
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jjt, PDBe:1jjt, PDBj:1jjt
PDBsum1jjt
PubMed11390410
UniProtQ79MP6

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