Structure of PDB 6m7i Chain A Binding Site BS03

Receptor Information
>6m7i Chain A (length=267) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKG
FLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSA
AAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIP
GDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAA
VPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHS
EAVIAAAARLALEGLGV
Ligand information
Ligand IDJ84
InChIInChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)
InChIKeyPZJPDMQBQCJCAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N
CACTVS 3.385Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl
ACDLabs 12.01c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
FormulaC10 H7 Cl2 N7
Name1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
ChEMBL
DrugBank
ZINCZINC000000143018
PDB chain6m7i Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m7i Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Resolution1.701 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 L167 T235 G236 T237
Binding residue
(residue number reindexed from 1)		S46 W81 S106 L143 T211 G212 T213
Annotation score1
Binding affinityMOAD: Ki=386uM
PDBbind-CN: -logKd/Ki=3.41,Ki=386uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S46 K49 S106 E142 K210 T213
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:6m7i, PDBe:6m7i, PDBj:6m7i
PDBsum6m7i
PubMed30942078
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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