Structure of PDB 4ihq Chain B Binding Site BS01

Receptor Information
>4ihq Chain B (length=512) Species: 330779 (Sulfolobus acidocaldarius DSM 639) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEDYLTKLQERPTIIENPNILKGSKIFNAIYRVDDFVYIHIQSIKSED
GYNQYNVIEPPRPTHDEMEEIEEKFALSIGDKEPPEDTKEKEKLIRSILD
KILLRMRLSVPKEYVIYHFIRDKLYTGSLEPLIRDPYIEDISIPGLGHVY
IVHKVFGPMRTSIKFENYEELDNLIVSLSEKSYRPVSHNRPVVDASLPDG
SRVNFVYGVDISRRGSNLTVRKFSRVPTSITQLIMFGTLSSMMAAYIWTM
LDEGMNLFVCGETASGKTTTLNAITAFIPPNLKIVTIEDTPELTVPHSNW
VAEVTRETGGEGTIKLFDLLKAALRQRPNYILVGAIRDKEGNVAFQAMQT
GHSVMATFHAANITTLIQRLTGYPIEVPKSYINNLNIALFQTALYDKKGN
LIRRVVEVDEIIDIDPVTNDVVYIPAFTYDSVQDKMLFAGKGSSYLIENK
IAVKRGIDRRNIGLLYDELQMRSRFLNLLVEKKIFNYYDVWDYILRARQM
GLEEAIKYVSNI
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ihq Chain B Residue 601 [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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PDB4ihq Insights into FlaI Functions in Archaeal Motor Assembly and Motility from Structures, Conformations, and Genetics.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T239 S266 G267 K268 T269 T270 R404
Binding residue
(residue number reindexed from 1)		T238 S265 G266 K267 T268 T269 R403
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.4: Transferred entry: 3.6.1.3.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Cellular Component
GO:0005886 plasma membrane
GO:0097589 archaeal-type flagellum

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4ihq, PDBe:4ihq, PDBj:4ihq
PDBsum4ihq
PubMed23416110
UniProtQ4J9L0|FLAI_SULAC Archaeal flagellar ATPase motor FlaI (Gene Name=flaI)

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