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Structure of PDB 1aql Chain A Binding Site BS01

Receptor Information

>1aql Chain A (length=532) Species: 9913 (Bos taurus)

AKLGSVYTEGGFVEGVNKKLSLFGDSIDIFKGIPFAAAPKALEKPERHPG
WQGTLKAKSFKKRCLQATLTQDSTYGNEDCLYLNIWVPQGRKEVSHDLPV
MIWIYGGAFLMGASQGANFLSNYLYDGEEIATRGNVIVVTFNYRVGPLGF
LSTGDSNLPGNYGLWDQHMAIAWVKRNIEAFGGDPDNITLFGESAGGASV
SLQTLSPYNKGLIKRAISQSGVGLCPWAIQQDPLFWAKRIAEKVGCPVDD
TSKMAGCLKITDPRALTLAYKLPLGSTEYPKLHYLSFVPVIDGDFIPDDP
VNLYANAADVDYIAGTNDMDGHLFVGMDVPAINSNKQDVTEEDFYKLVSG
LTVTKGLRGANATYEVYTEPWAQDSSQETRKKTMVDLETDILFLIPTKIA
VAQHKSHAKSANTYTYLFSQPSRMPIYPKWMGADHADDLQYVFGKPFATP
LGYRAQDRTVSKAMIAYWTNFARTGDPNTGHSTVPANWDPYTLEDDNYLE
INKQMDSNSMKLHLRTNYLQFWTQTYQALPTV

Ligand information

• Ligand ID: TCH
• InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
  ACDLabs 12.01: O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
  CACTVS 3.370: C[C@H](CCC(=O)NCC[S](O)(=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
  CACTVS 3.370: C[CH](CCC(=O)NCC[S](O)(=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 1.7.2: C[C@H](CCC(=O)NCCS(=O)(=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
• Formula: C26 H45 N O7 S
• Name: TAUROCHOLIC ACID
• ChEMBL: CHEMBL224867
• DrugBank: DB04348
• ZINC: ZINC000008214684
• PDB chain: 1aql Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1aql The crystal structure of bovine bile salt activated lipase: insights into the bile salt activation mechanism.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): F119 N122 L124 T449
• Binding residue (residue number reindexed from 1): F119 N122 L124 T449
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G107 A108 G146 S194 A195 L285 F287 D320 H435
• Catalytic site (residue number reindexed from 1): G107 A108 G146 S194 A195 L285 F287 D320 H435
• Enzyme Commision number: 3.1.1.13: sterol esterase.
  3.1.1.3: triacylglycerol lipase.
  3.1.1.6: acetylesterase.

Gene Ontology

Molecular Function

• GO:0004771 sterol ester esterase activity
• GO:0004806 triacylglycerol lipase activity
• GO:0008126 acetylesterase activity
• GO:0050253 retinyl-palmitate esterase activity
• GO:0052689 carboxylic ester hydrolase activity

Biological Process

• GO:0016042 lipid catabolic process
• GO:0030157 pancreatic juice secretion
• GO:0042572 retinol metabolic process
• GO:0046514 ceramide catabolic process

Cellular Component

• GO:0005576 extracellular region
• GO:0005737 cytoplasm

External links

• PDB: RCSB:1aql, PDBe:1aql, PDBj:1aql
• PDBsum: 1aql
• PubMed: 9331420
• UniProt: P30122|CEL_BOVIN Bile salt-activated lipase (Fragment) (Gene Name=CEL)

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