Structure of PDB 7mu5 Chain H Binding Site BS01

Receptor Information

>7mu5 Chain H (length=104) Species: 9606 (Homo sapiens)

FSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQ
WKTGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINR
RRYP

Ligand information

• Ligand ID: TLI
• InChI: InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
• InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
• SMILES:
  CACTVS 3.385: CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O
  OpenEye OEToolkits 2.0.7: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
  OpenEye OEToolkits 2.0.7: CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
  CACTVS 3.385: CC(C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(COC6=O)[CH]5C[CH]7O[C]47[CH]2O
  ACDLabs 12.01: CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
• Formula: C20 H24 O6
• Name: triptolide;
  (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
• ChEMBL: CHEMBL463763
• DrugBank: DB12025
• ZINC: ZINC000008234271
• PDB chain: 7mu5 Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mu5 Triptolide sensitizes cancer cells to nucleoside DNA methyltransferase inhibitors through inhibition of DCTPP1 mediated cell-intrinsic resistance
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): W47 F50
• Binding residue (residue number reindexed from 1): W25 F28
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.12: dCTP diphosphatase.

Gene Ontology

Molecular Function

• GO:0047429 nucleoside triphosphate diphosphatase activity

Biological Process

• GO:0009143 nucleoside triphosphate catabolic process

External links

• PDB: RCSB:7mu5, PDBe:7mu5, PDBj:7mu5
• PDBsum: 7mu5
• UniProt: Q9H773|DCTP1_HUMAN dCTP pyrophosphatase 1 (Gene Name=DCTPP1)