Structure of PDB 1dd6 Chain A Binding Site BS03

Receptor Information
>1dd6 Chain A (length=216) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTA
KDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTN
ELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKI
LFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDA
SLLKLTLEQAVKGLNE
Ligand information
Ligand IDMCI
InChIInChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
InChIKeyDUKDFMPUZRDWLT-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
CACTVS 3.341OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
CACTVS 3.341OC(=O)C(=NC(=O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
ACDLabs 10.04O=C(O)C(=N\C(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
FormulaC19 H19 N5 O3 S2
Name(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID;
MERCAPTOCARBOXYLATE INHIBITOR
ChEMBL
DrugBankDB02706
ZINCZINC000263620375
PDB chain1dd6 Chain A Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dd6 Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E23 V25 W28 F51 D81 H139 K161 G164 G166 N167 H197
Binding residue
(residue number reindexed from 1)		E20 V22 W25 F48 D78 H136 K158 G161 G163 N164 H194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H77 H79 D81 H139 C158 K161 N167 H197
Catalytic site (residue number reindexed from 1) H74 H76 D78 H136 C155 K158 N164 H194
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:1dd6, PDBe:1dd6, PDBj:1dd6
PDBsum1dd6
PubMed10757977
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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