Structure of PDB 8btg Chain B Binding Site BS04

Receptor Information
>8btg Chain B (length=335) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKT
HLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNV
DVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLE
DRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQI
DSNIRELEGALIRVVAYSSLINKDINADLAAEALKDISKPKVITIKEIQR
VVGQQFNIKLEDFKAKKRTKSVAFPRQIAMYLSREMTDSSLPKIGEEFGG
RDHTTVIHAHEKISKLLADDEQLQQHVKEIKEQLK
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 chain8btg Chain B Residue 501 [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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PDB8btg The bacterial replication origin BUS promotes nucleobase capture.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K114 Y115 F120 V121 V153 G154 L155 G156 K157 T158 H159 K288 I312 R313 E316
Binding residue
(residue number reindexed from 1)		K6 Y7 F12 V13 V45 G46 L47 G48 K49 T50 H51 K180 I204 R205 E208
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003688 DNA replication origin binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006260 DNA replication
GO:0006270 DNA replication initiation
GO:0006275 regulation of DNA replication
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:1990101 DnaA-oriC complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8btg, PDBe:8btg, PDBj:8btg
PDBsum8btg
PubMed38097584
UniProtP05648|DNAA_BACSU Chromosomal replication initiator protein DnaA (Gene Name=dnaA)

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