Structure of PDB 8vsi Chain A Binding Site BS02

Receptor Information
>8vsi Chain A (length=571) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFPLWQVITPVRRKVILAMALAGLAALTSLGALLFLAWSLRDIRATPDAI
PAWPLGGVIGCVVLTFVLRLQAFNTSHYAAFHLENILRSRLARKALQLPP
GVLQQMGSGSVAKVMLDDVKSLHIFVADSTPLYARAIIMPLATIVILFWL
DWRLAIATLGVLAFGSVVLVLARQRSENMAQRYHKAREQVSAAVIEFVQA
MPVVRTFDSGSTSFLRYQRALEEWVDVLKTWYRKAGFSARFSFSILNPLP
TLFVLIWSGYGLLHYGSFDFIAWVAVLLLGSGMAEAVMPMMMLNNLVAQT
RLSIQRIYQVLAMPELSLPQSDQQPQEASITFEQVSFHYPQARTGAALQE
VSFHVPAGQIVALVGPSGAGKSTVARLLLRYADPDKGHIRIGGVDLRDMQ
TDTLMKQLSFVFQDNFLFADTIANNIRLGAPDTPLEAVIAAARVAQAHDF
ISALPEGYNTRVGERGVFLSGGQRQRITIARALLQDRPILVLDEATAFAD
PENEAALIKALAAAMRGRTVIMVAHRLSMVTQADVILLFSDGQLREMGNH
TQLLAQGGLYQRLWQHYQQAQ
Ligand information
Ligand IDAOV
InChIInChI=1S/C10H15N5O10P2.3H2O.O.V/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);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeySWCHWRVRYDCWAN-AZGWGOJFSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)(O)O)O)O)N
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H17 N5 O14 P2 V
NameADP ORTHOVANADATE
ChEMBL
DrugBank
ZINC
PDB chain8vsi Chain A Residue 702 [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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PDB8vsi Mechanistic Insights Revealed by YbtPQ in the Occluded State.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y351 S379 G380 A381 G382 K383 S384 T385 R388 Q425 H537
Binding residue
(residue number reindexed from 1)		Y339 S367 G368 A369 G370 K371 S372 T373 R376 Q413 H525
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.3.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0055085 transmembrane transport
Cellular Component
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:8vsi, PDBe:8vsi, PDBj:8vsi
PDBsum8vsi
PubMed38540742
UniProtA0A1D7Q186

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