Structure of PDB 3ori Chain A Binding Site BS01

Receptor Information
>3ori Chain A (length=267) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYELGEILGFGGMSEVHLARDLRDHRDVAVKVLRADLARDPSFYLRFRRE
AQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRDIVHTEGP
MTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAVKVMDFGI
ARAIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGDSPVS
VAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEMRADL
VRVHNGEPPEAPKVLTD
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 chain3ori 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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PDB3ori Allosteric activation mechanism of the Mycobacterium tuberculosis receptor Ser/Thr protein kinase, PknB.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G18 G20 G21 M22 S23 V25 A38 K40 M92 E93 V95 K140 M145 D156
Binding residue
(residue number reindexed from 1)		G9 G11 G12 M13 S14 V16 A29 K31 M83 E84 V86 K131 M136 D147
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 A142 N143 D156 T179
Catalytic site (residue number reindexed from 1) D129 K131 A133 N134 D147 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ori, PDBe:3ori, PDBj:3ori
PDBsum3ori
PubMed21134645
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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