Structure of PDB 6b2p Chain A Binding Site BS01

Receptor Information
>6b2p Chain A (length=255) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSFY
LRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRDI
VHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAVK
VMDFGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGDSPVS
VAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEMRADL
VRVHN
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 chain6b2p 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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PDB6b2p Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		G18 V25 A38 M92 E93 Y94 V95 G97 M145 M155
Binding residue
(residue number reindexed from 1)		G15 V22 A35 M89 E90 Y91 V92 G94 M142 M152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,Ki<1.3nM
BindingDB: Ki=<1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 N143 D156 T179
Catalytic site (residue number reindexed from 1) D135 K137 N140 D153 T156
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:6b2p, PDBe:6b2p, PDBj:6b2p
PDBsum6b2p
PubMed29259738
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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