Structure of PDB 1q2p Chain A Binding Site BS02

Receptor Information
>1q2p Chain A (length=265) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR
Ligand information
Ligand IDWY2
InChIInChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
InChIKeyCHNMLWCTGYMVFH-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
ACDLabs 10.04O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O
FormulaC15 H13 N3 O4 S2
Name(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
ChEMBL
DrugBankDB03970
ZINCZINC000031976933
PDB chain1q2p 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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PDB1q2p Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S70 Y105 S130 N132 N170 G236 A237
Binding residue
(residue number reindexed from 1)		S45 Y80 S105 N107 N145 G211 A212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
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:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:1q2p, PDBe:1q2p, PDBj:1q2p
PDBsum1q2p
PubMed15588091
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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