Structure of PDB 2bek Chain C Binding Site BS01

Receptor Information
>2bek Chain C (length=244) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVRRIALANQKGGVGKTTTAINLAAYLARLGKRVLLVDLAPQGNATSGLG
VRAERGVYHLLQGEPLEGLVHPVDGFHLLPATPDLVGATVELAGAPTALR
EALRDEGYDLVLLDAPPSLSPLTLNALAAAEGVVVPVQAEYYALEGVAGL
LATLEEVRAGLNPRLRLLGILVTMYDGRTLLAQQVEAQLRAHFGEKVFWT
VIPRNVRLAEAPSFGKTIAQHAPTSPGAHAYRRLAEEVMARVQE
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 chain2bek Chain C Residue 500 [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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PDB2bek Bacterial Chromosome Segregation: Structure and DNA Binding of the Soj Dimer--A Conserved Biological Switch
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G16 G17 V18 G19 K20 T21 T22 P121 M178 R208 N209 L212 A213
Binding residue
(residue number reindexed from 1)		G12 G13 V14 G15 K16 T17 T18 P117 M174 R204 N205 L208 A209
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0007059 chromosome segregation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bek, PDBe:2bek, PDBj:2bek
PDBsum2bek
PubMed15635448
UniProtQ72H90|SOJ_THET2 Chromosome-partitioning ATPase Soj (Gene Name=soj)

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