Structure of PDB 8i6s Chain D Binding Site BS02

Receptor Information
>8i6s Chain D (length=222) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIRFEQVGKRYPNGHVGLHEVSFRVHRGEILFVTGHSGAGKSTLLRLILA
MERPTSGKLLLGGQDLGRITTAQIPFLRRQIGVVFQNHQLLTDRTVADNI
ALPLQILGMPKPEIAKRVASALERVNLKEKGEALPSDLSTGQQQRVGIAR
AIVHQPALLLADQPTGNLDPRLASEIMGVFEDINRLGTTVLIASHDLALI
ARMRHRMLTLQRGRIIADREDE
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 chain8i6s Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i6s Mechanistic insights into the regulation of cell wall hydrolysis by FtsEX and EnvC at the bacterial division site.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		Y11 H15 G17 S37 A39 G40 K41 S42 T43
Binding residue
(residue number reindexed from 1)		Y11 H15 G17 S37 A39 G40 K41 S42 T43
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0051301 cell division
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8i6s, PDBe:8i6s, PDBj:8i6s
PDBsum8i6s
PubMed37186861
UniProtQ9I6C0

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