Structure of PDB 5ee8 Chain A Binding Site BS01

Receptor Information
>5ee8 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 IDZXM
InChIInChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
InChIKeyZXGRTNOGXAKRBS-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(C(Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
ACDLabs 12.01O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
OpenEye OEToolkits 1.9.2B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
FormulaC11 H13 B N4 O5 S
Name1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
ChEMBLCHEMBL3586553
DrugBank
ZINCZINC000207098125
PDB chain5ee8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ee8 Crystal Structures of KPC-2 and SHV-1 beta-Lactamases in Complex with the Boronic Acid Transition State Analog S02030.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		M69 S70 S130 N132 E166 T167 N170 T235 A237 R243
Binding residue
(residue number reindexed from 1)		M44 S45 S105 N107 E141 T142 N145 T210 A212 R218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ee8, PDBe:5ee8, PDBj:5ee8
PDBsum5ee8
PubMed26729491
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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