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Receptor Information

>7rpd Chain A (length=244) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPAS
TFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSADP
VYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVN
FADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGW
LTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand ID

1RG

InChI

InChI=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

InChIKey

PGRRQYXTRXQDDJ-SKHPLXCOSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
OpenEye OEToolkits 1.7.6	C[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 1.7.6	CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O
CACTVS 3.370	C[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 3.370	C[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

Formula

C22 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

PDB chain

7rpd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7rpd Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	S81 Y112 M114 S128 D130 L168 S219 G220 W221 R261
Binding residue (residue number reindexed from 1)	S50 Y81 M83 S97 D99 L137 S188 G189 W190 R230
Annotation score	1

Enzyme Commision number

3.5.2.6: beta-lactamase.

	Molecular Function
GO:0008658	penicillin binding
GO:0008800	beta-lactamase activity
GO:0016787	hydrolase activity

	Biological Process
GO:0071555	cell wall organization

PDB	RCSB:7rpd, PDBe:7rpd, PDBj:7rpd
PDBsum	7rpd
PubMed	35709986
UniProt	Q8RLA6

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Structure of PDB 7rpd Chain A Binding Site BS01