Structure of PDB 4aui Chain A Binding Site BS01

Receptor Information
>4aui Chain A (length=308) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTLYGTIKAGVETSRSVAHHGAQADRVKTATEIADLGSKIGFKGQEDLG
NGLKAIWQLEQKAYVSGTDTGWGNRQSFIGLKGGFGKVRVGRLNNILKDT
GNFNPWEGKSYYSGLSNIAQPEERHVSVRYDSPEFAGFSGSVQYVPNDNS
GKNRSESYHAGFNYKNDGFFVQYAGSYKRHNYTTEKHQVHRLVGGYDHDA
LYASVAVQQQDAKLTWRDDNSHNSQTEVATTVAYRFGNVTPRVSYAHGFK
GSVYDADHDNTYDQVVVGAEYDFSKRTSALVSAGWLQKGKGAEKFVATVG
GVGLRHKF
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 chain4aui Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aui Structure and Function of the Porb Porin from Disseminating Neisseria Gonorrhoeae.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K9 K40 E60 R75 K98 R124
Binding residue
(residue number reindexed from 1)		K9 K40 E60 R75 K98 R124
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0034220 monoatomic ion transmembrane transport
GO:0055085 transmembrane transport
Cellular Component
GO:0009279 cell outer 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:4aui, PDBe:4aui, PDBj:4aui
PDBsum4aui
PubMed23095086
UniProtQ51056

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