Structure of PDB 6mll Chain A Binding Site BS01

Receptor Information
>6mll Chain A (length=268) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSF
KGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAEL
SAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSA
IPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIR
AAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDK
HSEAVIAAAARLALEGLG
Ligand information
Ligand IDN1G
InChIInChI=1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)14-11-15(12-7-3-1-4-8-12)24(21-14)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)
InChIKeyQVLVNOAMAMUIJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Nc1nnnn1)(c4cc(c2ccccc2)n(c3ccccc3)n4)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)Nc4[nH]nnn4
CACTVS 3.385O=C(Nc1[nH]nnn1)c2cc(n(n2)c3ccccc3)c4ccccc4
FormulaC17 H13 N7 O
Name1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL5171499
DrugBank
ZINC
PDB chain6mll 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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PDB6mll Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		S70 P104 S130 L167 N170 T235 G236 T237 C238
Binding residue
(residue number reindexed from 1)		S48 P82 S108 L145 N148 T213 G214 T215 C216
Annotation score1
Binding affinityMOAD: Ki=239uM
PDBbind-CN: -logKd/Ki=3.62,Ki=239uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S48 K51 S108 E144 K212 T215
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:6mll, PDBe:6mll, PDBj:6mll
PDBsum6mll
PubMed30942078
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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