Structure of PDB 1ga0 Chain A Binding Site BS01

Receptor Information
>1ga0 Chain A (length=363) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAAN
KPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQW
QGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYA
NASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAW
GYRDGKAVRAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASL
KQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPV
AEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPA
RVEAAYHILEALQ
Ligand information
Ligand IDDVR
InChIInChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-
InChIKeyARSFRLAHCNFFCE-IBXIYJDRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)C=O
ACDLabs 10.04O=S(=O)CC(\C=C\C(=O)N)=C(\C(=O)O)Nc2c(cc1ccccn12)C=O
CACTVS 3.341NC(=O)\C=C\C(C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC(=O)N)/C(=O)O)C=O
CACTVS 3.341NC(=O)C=CC(C[SH](=O)=O)=C(Nc1n2ccccc2cc1C=O)C(O)=O
FormulaC16 H15 N3 O6 S
Name3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
ChEMBL
DrugBankDB02876
ZINCZINC000150339198
PDB chain1ga0 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ga0 Inhibition of class C beta-lactamases: structure of a reaction intermediate with a cephem sulfone.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S64 L119 Q120 Y150 N152 S292 S321 N349
Binding residue
(residue number reindexed from 1)		S63 L118 Q119 Y149 N151 S291 S320 N348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 V121 Y150 G156 E275 K318 S321
Catalytic site (residue number reindexed from 1) S63 K66 Y111 V120 Y149 G155 E274 K317 S320
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ga0, PDBe:1ga0, PDBj:1ga0
PDBsum1ga0
PubMed11371184
UniProtQ59401

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