Structure of PDB 8gk7 Chain A Binding Site BS01

Receptor Information
>8gk7 Chain A (length=564) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVYLRLISYLKPYWGVALLVLIGFGMNSATEVSVAKLIKFIIDAIQNASR
ADLDWFPLLIILLVFFRGLGLFMGGYYTAVISRSLVFSIRQEVYAKLLRL
PAQYYLDNSSGHITAKIMYNVEQLTAASSESLKTIVRDGMITLGLLGYLF
YTNWRLTICIMVFLPVIGILVRKASKRMRKLSMQVQDTMGDVNHVVQESI
NGNAVVKSFAGEESEQERFYKSSEENLKRGLKMVIVQNLNSPVVQVVMAC
AMALIVWLALRPQILGNTTAGEFVAYITAAGLLSKPVKNLTDVNEKLQRG
LAAAHSVFELLDLPEEQNSGELKPQLQGAIRFDHVVLNYADGTQAIKDFS
LDIRPGETVALVGRSGAGKTSLVNMLVRFQEVSSGQIYLDDLPIRDIELS
SLRTQIAMVNQQVVLFNRTVRENIAYGQLHNASDEDVIAAAKAAYAHDFI
MNLPNGYDTVLGAQGLNLSGGQRQRIAIARAILKNAPILILDEATSALDN
ESEHFIQQAFDEAMQDRTTIVIAHRLSTIENADRIVVMDRGQIVEQGTHQ
ELLAKHGAYYQLHQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8gk7 Chain A 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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PDB8gk7 Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii
Resolution3.32 Å
Binding residue
(original residue number in PDB)		Y344 T348 S370 G371 G373 K374 T375
Binding residue
(residue number reindexed from 1)		Y339 T343 S365 G366 G368 K369 T370
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
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:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gk7, PDBe:8gk7, PDBj:8gk7
PDBsum8gk7
PubMed38649414
UniProtA0A6F8TGG1

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