Structure of PDB 3ort Chain A Binding Site BS01

Receptor Information
>3ort Chain A (length=271) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTPSHLSDRYELGEILGFGGMSEVHLARDLRDHRDVAVKVLRADLARDP
SFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTL
RDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATN
AVKVMDFGIARAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTG
DSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAE
MRADLVRVHNGEPPEAPKVLT
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain3ort 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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PDB3ort Allosteric activation mechanism of the Mycobacterium tuberculosis receptor Ser/Thr kinase, PknB
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G18 F19 G20 G21 S23 V25 A38 K40 E93 V95 M155
Binding residue
(residue number reindexed from 1)		G18 F19 G20 G21 S23 V25 A38 K40 E93 V95 M155
Annotation score4
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:3ort, PDBe:3ort, PDBj:3ort
PDBsum3ort
PubMed
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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