Structure of PDB 4zp0 Chain A Binding Site BS01

Receptor Information
>4zp0 Chain A (length=392) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLGRQALLFPLCLVLYEFSTYIGNDMIQPGMLAVVEQYQAGIDWVPTSM
TAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQNIEQF
TLLRFLQGISLCFIGAVGYAAIRESFEEAVCIKITALMANVALIAPLLGP
LVGAAWIHVLPWEGMFVLFAALAAISFFGLQRAMPETATRIGEKLSLKEL
GRDYKLVLKNGRFVAGALALGFVSLPLLAWIAQSPIIIITGEQLSSYEYG
LLQVPIFGALIAGNLLLARLTSRRTVRSLIIMGGWPIMIGLLVAAAATVI
SSHAYLWMTAGLSIYAFGIGLANAGLVRLTLFASDMSKGTVSAAMGMLQM
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 chain4zp0 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zp0 Substrate-bound structure of the E. coli multidrug resistance transporter MdfA
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D34 L62 P154 L236 M358
Binding residue
(residue number reindexed from 1)		D26 L54 P146 L228 M350
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4zp0, PDBe:4zp0, PDBj:4zp0
PDBsum4zp0
PubMed26238402
UniProtP0AEY8|MDFA_ECOLI Multidrug transporter MdfA (Gene Name=mdfA)

[Back to BioLiP]