Structure of PDB 1o6y Chain A Binding Site BS01

Receptor Information
>1o6y Chain A (length=260) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSF
YLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRD
IVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAV
KVMDFGIARAIAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTG
DSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAE
MRADLVRVHN
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain1o6y Chain A Residue 1279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1o6y Crystal Structure of the Catalytic Domain of the Pknb Serine/Threonine Kinase from Mycobacterium Tuberculosis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G18 G20 G21 M22 S23 V25 A38 K40 V95 M145 D156
Binding residue
(residue number reindexed from 1)		G16 G18 G19 M20 S21 V23 A36 K38 V93 M143 D154
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 A142 N143 D156
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1o6y, PDBe:1o6y, PDBj:1o6y
PDBsum1o6y
PubMed12551895
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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