Structure of PDB 7rpe Chain A Binding Site BS01

Receptor Information
>7rpe Chain A (length=245) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
Ligand information
Ligand ID1RG
InChIInChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1
InChIKeyPGRRQYXTRXQDDJ-SKHPLXCOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O
FormulaC22 H27 N3 O7 S
Name(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
ERTAPENEM, bound form PRE-ISOMERIZED
ChEMBL
DrugBank
ZINCZINC000103522323
PDB chain7rpe Chain A Residue 301 [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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PDB7rpe Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S81 Y112 L127 S128 S219 G220 W221 R261
Binding residue
(residue number reindexed from 1)		S51 Y82 L97 S98 S189 G190 W191 R231
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7rpe, PDBe:7rpe, PDBj:7rpe
PDBsum7rpe
PubMed35709986
UniProtQ8RLA6

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