Structure of PDB 3f61 Chain A Binding Site BS01

Receptor Information
>3f61 Chain A (length=271) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTPSHLSDRYELGEILGFGGMSEVHLARDLRDHRDVAVKVLRADLARDP
SFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTL
RDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATN
AVKVMDFGIAAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGD
SPDSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEM
RADLVRVHNGEPPEAPKVLTD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3f61 Chain A Residue 340 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f61 Auto-activation mechanism of the Mycobacterium tuberculosis PknB receptor Ser/Thr kinase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G18 F19 V25 K40 M92 V95 T99 K140 A142 M145 M155
Binding residue
(residue number reindexed from 1)		G18 F19 V25 K40 M92 V95 T99 K140 A142 M145 M155
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 A142 N143 D156
Catalytic site (residue number reindexed from 1) D138 K140 A142 N143 D156
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:3f61, PDBe:3f61, PDBj:3f61
PDBsum3f61
PubMed19008858
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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