Structure of PDB 6isp Chain C Binding Site BS03

Receptor Information

>6isp Chain C (length=319) Species: 84753 (Moesziomyces antarcticus)

MALPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSF
DSNWIPLSAQLGYTPCWISPPPFMLNDTQVNTEYMVNAITTLYAGSGNNK
LPVLTVSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALA
GSAPSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSP
LDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQA
RSADYGITDCNPLPANDLTPEQKVAAAALLAPYYAAIVAGPKQNCEPDLM
PYARPFAVGKRTCSGIVTP

Ligand information

• Ligand ID: CPQ
• InChI: InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
• InChIKey: OJSUWTDDXLCUFR-HGZMBBKESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)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)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
  ACDLabs 10.04: O=C(NCCCN(C(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO
  CACTVS 3.341: C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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
  CACTVS 3.341: C[CH](CCC(=O)N(CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
• Formula: C42 H75 N3 O15
• Name: N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE;
  DEOXY-BIGCHAP
• DrugBank: DB01890
• ZINC: ZINC000169615617
• PDB chain: 6isp Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6isp Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution.
• Resolution: 1.88 Å
• Binding residue (original residue number in PDB): P143 Y282
• Binding residue (residue number reindexed from 1): P145 Y284
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.3: triacylglycerol lipase.

Gene Ontology

Molecular Function

• GO:0004806 triacylglycerol lipase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0016042 lipid catabolic process

External links

• PDB: RCSB:6isp, PDBe:6isp, PDBj:6isp
• PDBsum: 6isp
• PubMed: 31324776
• UniProt: P41365|LIPB_PSEA2 Lipase B