Structure of PDB 6uh4 Chain B Binding Site BS01

Receptor Information

>6uh4 Chain B (length=326) Species: 818 (Bacteroides thetaiotaomicron)

MCTRAVYLGPDRMVVTGRTMDWKEDIMSNIYVFPRGMQRAGHNKEKTVNW
TSKYGSVIATGYDIGTCDGMNEKGLVASLLFLPESVYSLPGDTRPAMGIS
IWTQYVLDNFATVREAVDEMKKETFRIDAPRMPNGGPESTLHMAITDETG
NTAVIEYLDGKLSIHEGKEYQVMTNSPRYELQLAVNDYWKEVGGLQMLPG
TNRSSDRFVRASFYIHAIPQTADAKIAVPSVLSVMRNVSVPFGINTPEKP
HISSTRWRSVSDQKNKVYYFESTLTPNLFWLDLKKIDFSPKAGVKKLSLT
KGEIYAGDAVKDLKDSQSFTFLFETP

Ligand information

• Ligand ID: QC7
• InChI: InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
• InChIKey: SZOBNGKCEOANMX-IBSCZREMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1C2C(CCC1(C)C(C)C(C)CCC(=O)C)C3(CCC(CC3CC2O)O)C
  CACTVS 3.385: C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C
  ACDLabs 12.01: CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
  OpenEye OEToolkits 2.0.7: C[C@H]1[C@H]2[C@H](CC[C@]1(C)[C@H](C)[C@H](C)CCC(=O)C)[C@]3(CC[C@H](C[C@H]3C[C@H]2O)O)C
  CACTVS 3.385: C[CH](CCC(C)=O)[CH](C)[C]1(C)CC[CH]2[CH]([CH](O)C[CH]3C[CH](O)CC[C]23C)[CH]1C
• Formula: C25 H44 O3
• Name: (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
• PDB chain: 6uh4 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uh4 Development of a covalent inhibitor of gut bacterial bile salt hydrolases.
• Resolution: 3.51 Å
• Binding residue (original residue number in PDB): M1 C2 R18 W22 E138
• Binding residue (residue number reindexed from 1): M1 C2 R18 W22 E138
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): C2 F81 N175 R207
• Catalytic site (residue number reindexed from 1): C2 F81 N175 R207
• Enzyme Commision number: 3.5.1.24: choloylglycine hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0045302 choloylglycine hydrolase activity

External links

• PDB: RCSB:6uh4, PDBe:6uh4, PDBj:6uh4
• PDBsum: 6uh4
• PubMed: 32042200
• UniProt: A0A0P0ENF5