Structure of PDB 4gd6 Chain A Binding Site BS01

Receptor Information
>4gd6 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 ID17K
InChIInChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1
InChIKeyWQTYZCOJEVFYJF-UGKGYDQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O
ACDLabs 12.01O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3
CACTVS 3.370C[C](COC(=O)Cc1ccccc1)([CH](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6CC(COC(=O)Cc1ccccc1)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O
CACTVS 3.370C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O
FormulaC22 H22 N2 O7 S
Name(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine;
penam sulfone SA1-204, open form
ChEMBL
DrugBank
ZINCZINC000095920553
PDB chain4gd6 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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PDB4gd6 Structures of SHV-1 beta-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S70 S130 L220 T235 G236 A237 R244 N276
Binding residue
(residue number reindexed from 1)		S45 S105 L195 T210 G211 A212 R218 N249
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,Ki=0.042uM
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
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:4gd6, PDBe:4gd6, PDBj:4gd6
PDBsum4gd6
PubMed23145056
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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