Structure of PDB 5n5i Chain A Binding Site BS04

Receptor Information
>5n5i Chain A (length=232) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYP
EAEVVIPGHGLPGGLDLLQHTANVVKAHKNRS
Ligand information
Ligand IDLMP
InChIInChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1
InChIKeyCDYPSIIDXKMBLV-CFINEGTKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O
CACTVS 3.385C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
FormulaC17 H27 N3 O6 S
Name(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
Hydrolyzed Meropenem
ChEMBL
DrugBank
ZINCZINC000034104691
PDB chain5n5i Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n5i Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F62 Y67 P68 W87 E202 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F31 Y36 P37 W56 E171 G178 N179 H209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 H201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 H170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5n5i, PDBe:5n5i, PDBj:5n5i
PDBsum5n5i
PubMed30430727
UniProtQ9XAY4

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