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Receptor Information

>6zrh Chain C (length=242) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFK
IPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVF
QQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFL
ESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGWGMGVTPQVGWWV
GWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGIIG

Ligand ID

2RG

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/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1

InChIKey

RALHTEQYPKBGFO-SAGZMZRGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O
OpenEye OEToolkits 1.7.6	C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
ACDLabs 12.01	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3
CACTVS 3.370	C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](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

(2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
ERTAPENEM, bound form POST-ISOMERIZED

PDB chain

6zrh Chain C 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	6zrh Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
Resolution	1.88 Å
Binding residue (original residue number in PDB)	S67 M99 Q101 R104 V114 S115 V117 G207 W208 R247
Binding residue (residue number reindexed from 1)	S47 M79 Q81 R84 V94 S95 V97 G187 W188 R227
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
GO:0046872	metal ion binding

	Biological Process
GO:0017001	antibiotic catabolic process
GO:0046677	response to antibiotic
GO:0071555	cell wall organization

PDB	RCSB:6zrh, PDBe:6zrh, PDBj:6zrh
PDBsum	6zrh
PubMed
UniProt	Q7BNC2

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Structure of PDB 6zrh Chain C Binding Site BS01