Structure of PDB 6b2q Chain A Binding Site BS01

Receptor Information
>6b2q Chain A (length=262) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVGVTLSGRYRLQRLIATGGMGQVWEAVDNRLGRRVAVKVLKSEFSSDP
EFIERFRAEARTTAMLNHPGIASVHDYGESTAYLVMELVNGEPLNSVLKR
TGRLSLRHALDMLEQTGRALQIAHAAGLVHRDVKPGNILITPTGQVKITD
FGIAKAGTAQYIAPEQALGHDASPASDVYSLGVVGYEAVSGKRPFAGDGA
LTVAMKHIKEPPPPLPPDLPPNVRELIEITLVKNPAMRYRSGGPFADAVA
AVRAGRRPPRPS
Ligand information
Ligand IDCJJ
InChIInChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)
InChIKeyKRMDPWLIHGQVGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N
OpenEye OEToolkits 2.0.6c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2
FormulaC14 H13 Cl N6 O2 S2
Name5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
ChEMBLCHEMBL4162308
DrugBank
ZINC
PDB chain6b2q 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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PDB6b2q Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		I19 A20 V27 A40 M95 E96 V98 G100 L148 T158
Binding residue
(residue number reindexed from 1)		I17 A18 V25 A38 M86 E87 V89 G91 L139 T149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,Ki=9nM
BindingDB: Ki=9.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 N146 D159 T180
Catalytic site (residue number reindexed from 1) D132 K134 N137 D150 T158
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b2q, PDBe:6b2q, PDBj:6b2q
PDBsum6b2q
PubMed29259738
UniProtP9WI83|PKNA_MYCTU Serine/threonine-protein kinase PknA (Gene Name=pknA)

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