Structure of PDB 5eec Chain A Binding Site BS01

Receptor Information
>5eec 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]
LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGF
LAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAA
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPG
DARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGLG
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 chain5eec 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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PDB5eec Crystal Structures of KPC-2 and SHV-1 beta-Lactamases in Complex with the Boronic Acid Transition State Analog S02030.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		C69 S70 W105 S130 N132 E166 N170 T235 T237 C238 G239
Binding residue
(residue number reindexed from 1)		C44 S45 W80 S105 N107 E141 N145 T210 T212 C213 G214
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 T212
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:5eec, PDBe:5eec, PDBj:5eec
PDBsum5eec
PubMed26729491
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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