Structure of PDB 3zqe Chain B Binding Site BS01

Receptor Information
>3zqe Chain B (length=248) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVSAKFDTGVDNLQTQVTEALDKLAAKPSDPALLAAYQSKLSEYNLYRNA
QSNGDSYLGVYENVVAVYTDFYQAFSDILSKMGGWLLPGKDGNTVKLDVT
SLKNDLNSLVNKYNQINSNTVLFPAQSGSGVKVATEAEARQWLSELNLPN
SCLKSYGSGYVVTVDLTPLQKMVQDIDGLGAPGKDSKLEMDNAKYQAWQS
GFKAQEENMKTTLQTLTQKYSNANSLYDNLVKVLSSTISSSLETAKSF
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 chain3zqe Chain B Residue 1079 [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]
PDB3zqe Crystal Structure of Prgi-Sipd: Insight Into a Secretion Competent State of the Type Three Secretion System Needle Tip and its Interaction with Host Ligands
Resolution2.19 Å
Binding residue
(original residue number in PDB)		Y47 R232
Binding residue
(residue number reindexed from 1)		Y37 R140
Annotation score4
Binding affinityMOAD: Kd=59uM
PDBbind-CN: -logKd/Ki=4.23,Kd=59.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042802 identical protein binding
Biological Process
GO:0015031 protein transport
GO:0030254 protein secretion by the type III secretion system
Cellular Component
GO:0005576 extracellular region
GO:0009986 cell surface
GO:0030257 type III protein secretion system complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3zqe, PDBe:3zqe, PDBj:3zqe
PDBsum3zqe
PubMed21829362
UniProtP41784|SCTF1_SALTY SPI-1 type 3 secretion system needle filament protein (Gene Name=sctF1);
Q56026|SIPD_SALTY Cell invasion protein SipD (Gene Name=sipD)

[Back to BioLiP]