Structure of PDB 3o01 Chain A Binding Site BS01

Receptor Information

>3o01 Chain A (length=283) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium)

GHMEHRGTDIISLSQAATKIHQAQQTLQSTPPISEENNDERTLARQQLTS
SLNALAKSGVSLSAEQNENLRSAFIWDMVSQNISAIGDSYLGVYENVVAV
YTDFYQAFSDILSKMGGWLLPGKDGNTVKLDVTSLKNDLNSLVNKYNQIN
SNTVLFPAQSGSGVKVATEAEARQWLSELNLPNSSLKSYGSGYVVTVDLT
PLQKMVQDIDGLGAPGKDSKLEMDNAKYQAWQSGFKAQEENMKTTLQTLT
QKYSNANSLYDNLVKVLSSTISSSLETAKSFLQ

Ligand information

• Ligand ID: DXC
• InChI: InChI=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
• InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
• SMILES:
  CACTVS 3.341: C[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 1.5.0: C[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 1.5.0: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
  CACTVS 3.341: C[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 10.04: O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
• Formula: C24 H40 O4
• Name: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
  DEOXYCHOLIC ACID
• ChEMBL: CHEMBL406393
• DrugBank: DB03619
• ZINC: ZINC000003914810
• PDB chain: 3o01 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o01 The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R41 I45 K338 F340
• Binding residue (residue number reindexed from 1): R6 I10 K279 F281
• Annotation score: 4

External links

• PDB: RCSB:3o01, PDBe:3o01, PDBj:3o01
• PDBsum: 3o01
• PubMed: 21031487
• UniProt: Q56026|SIPD_SALTY Cell invasion protein SipD (Gene Name=sipD)