Structure of PDB 1til Chain C Binding Site BS01

Receptor Information
>1til Chain C (length=141) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRNEMHLQFSARSENESFARVTVAAFVAQLDPTMDELTEIKTVVSEAVTN
AIIHGYNNDPNGIVSISVIIEDGVVHLTVRDEGVGIPDIEEARQPLFTTK
PELERSGMGFTIMENFMDEVIVESEVNKGTTVYLKKHIVKS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1til Chain C Residue 201 [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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PDB1til Crystal Structures of the ADP and ATP Bound Forms of the Bacillus Anti-sigma Factor SpoIIAB in Complex with the Anti-anti-sigma SpoIIAA.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N50 H54 G55 I86 T98 T99 R105 S106 G107 M108 G109 F110 T130
Binding residue
(residue number reindexed from 1)		N50 H54 G55 I86 T98 T99 R105 S106 G107 M108 G109 F110 T130
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E46 N50 R105
Catalytic site (residue number reindexed from 1) E46 N50 R105
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016989 sigma factor antagonist activity
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0010468 regulation of gene expression
GO:0016310 phosphorylation
GO:0030435 sporulation resulting in formation of a cellular spore
GO:0030436 asexual sporulation
GO:0042174 negative regulation of sporulation resulting in formation of a cellular spore
GO:0045892 negative regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:1til, PDBe:1til, PDBj:1til
PDBsum1til
PubMed15236958
UniProtO32727|SP2AB_GEOSE Anti-sigma F factor (Gene Name=spoIIAB)

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