Structure of PDB 5y7p Chain A Binding Site BS02

Receptor Information

>5y7p Chain A (length=327) Species: 1624 (Ligilactobacillus salivarius)

CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSL
IGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFE
FIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIV
VEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSV
DLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHI
LGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLN
KDKDGNRLVTYPFERKQIINKLNLERH

Ligand information

• Ligand ID: GCH
• InChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
• InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
• SMILES:
  CACTVS 3.341: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
  ACDLabs 10.04: O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
  CACTVS 3.341: C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Formula: C26 H43 N O6
• Name: GLYCOCHOLIC ACID;
  N-CHOLYLGLYCINE
• ChEMBL: CHEMBL411070
• ZINC: ZINC000008143774
• PDB chain: 5y7p Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5y7p Crystal structure of the bile salt hydrolase from lactobacillus salivarius complex with glycocholic acid and cholic acid
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): F22 E27 V57 Q133
• Binding residue (residue number reindexed from 1): F21 E26 V56 Q132
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C2 N79 N171 R224
• Catalytic site (residue number reindexed from 1): C1 N78 N170 R223

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:5y7p, PDBe:5y7p, PDBj:5y7p
• PDBsum: 5y7p
• UniProt: J7H3P9