Structure of PDB 3r9v Chain B Binding Site BS02

Receptor Information

>3r9v Chain B (length=163) Species: 623 (Shigella flexneri)

GDQMISHRELWAKIANSINDINEQYLKVYEHAVSSYTQMYQDFSAVLSSL
KKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYV
VSINMTPIDNMLKSLDNLGGNGEVWNAGFSAEDETMKNNLQTLVQKYSNA
NSIFDNLVKVLSS

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: 3r9v Chain B Residue 323

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r9v Identification of the bile salt binding site on IpaD from Shigella flexneri and the influence of ligand binding on IpaD structure.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): W135 L315
• Binding residue (residue number reindexed from 1): W11 L161
• Annotation score: 4

External links

• PDB: RCSB:3r9v, PDBe:3r9v, PDBj:3r9v
• PDBsum: 3r9v
• PubMed: 22423359
• UniProt: P18013|IPAD_SHIFL Invasin IpaD (Gene Name=ipaD)