Structure of PDB 8gk7 Chain B Binding Site BS02

Receptor Information
>8gk7 Chain B (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 IDZQF
InChIInChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)36(44)39-22-21-35(43)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)(H,47,48)
InChIKeySXEMELNAPRMMRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCNC(=O)c3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c(c3)C(O)=O)cc2C(O)=O
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)C(=O)NCCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC
ACDLabs 12.01O=S(=O)(Nc1ccc(NC(=O)CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(CCCC)cc3)c(c2)C(=O)O)cc1C(=O)O)c1ccc(CCCC)cc1
FormulaC38 H42 N4 O10 S2
Name2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8gk7 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		V39 I65 L68 V69 R72 M253 A285 G286 S289
Binding residue
(residue number reindexed from 1)		V34 I60 L63 V64 R67 M248 A280 G281 S284
Annotation score1
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

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

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