Structure of PDB 8tsh Chain B Binding Site BS02

Receptor Information
>8tsh Chain B (length=217) Species: 215580 (Caldimonas thermodepolymerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIELRNLTKWYPTPHGRRYVFRNLNFRFPDDVSIGLIGRNGAGKSTLMRL
LGGIEAPNEGEVVTDVSISWPVGLSGGFQGSLTARENVKFVCRIYGTSHE
DMLRKVRFVEEFAEIGEHFDLPMKTYSSGMRSRVAFGLSMAFDFDYYLID
QAMAVGDAQFRAKSRAVFDSRVGQANMILVSHNMNDIKEYCDVVVLVDQG
QATLYEDVEAGIAAYQG
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 chain8tsh Chain B Residue 301 [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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PDB8tsh Molecular insights into capsular polysaccharide secretion.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y11 V20 N40 G41 A42 G43 K44 S45 T46 H182
Binding residue
(residue number reindexed from 1)		Y11 V20 N40 G41 A42 G43 K44 S45 T46 H182
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tsh, PDBe:8tsh, PDBj:8tsh
PDBsum8tsh
PubMed38570679
UniProtA0A2S5T4B3

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