Structure of PDB 6ooq Chain A Binding Site BS01

Receptor Information
>6ooq Chain A (length=392) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLGRQALLFPLCLVLYEFSTYIGNDMIQPGMLAVVEQYQAGIDWVPTSM
TAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQNIEQF
TLLRFLQGISLCFIGAVGYAAIQESFEEAVCIKITALMANVALIAPLLGP
LVGAAWIHVLPWEGMFVLFAALAAISFFGLQRAMPETATRIGEKLSLKEL
GRDYKLVLKNGRFVAGALALGFVSLPLLAWTAQSPIIIITGEQLSSYEYG
LLQVPIFGALIAGNLLLARLTSRRTVRSLIIMGGWPIMIGLLVAAAATVI
SSHAYLWMTAGLSIYAFGIGLANAGLVRLTLFASDMSKGTVSAAMEMLQM
LIFTVGIEISKHAWLNGGNGLFNLFNLVNGILWLSLMVIFLK
Ligand information
Ligand IDDXC
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyKXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ACDLabs 10.04O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
FormulaC24 H40 O4
Name(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
DEOXYCHOLIC ACID
ChEMBLCHEMBL406393
DrugBankDB03619
ZINCZINC000003914810
PDB chain6ooq Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ooq Structure of an engineered multidrug transporter MdfA reveals the molecular basis for substrate recognition.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A150 S232 N331 E354
Binding residue
(residue number reindexed from 1)		A142 S224 N323 E346
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015385 sodium:proton antiporter activity
GO:0015386 potassium:proton antiporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0030641 regulation of cellular pH
GO:0035725 sodium ion transmembrane transport
GO:0046677 response to antibiotic
GO:0055085 transmembrane transport
GO:0071805 potassium ion transmembrane transport
GO:1902600 proton transmembrane transport
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
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:6ooq, PDBe:6ooq, PDBj:6ooq
PDBsum6ooq
PubMed31240248
UniProtP0AEY8|MDFA_ECOLI Multidrug transporter MdfA (Gene Name=mdfA)

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