Structure of PDB 3lz6 Chain A Binding Site BS02

Receptor Information

>3lz6 Chain A (length=263) Species: 10141 (Cavia porcellus)

KFRPEMLQGKKVIVTGASKGIGREIAYHLAKMGAHVVVTARSKEALQKVV
ARCLELGAASAHYIAGSMEDMTFAEEFVAEAGNLMGGLDMLILNHVLYNR
LTFFHGEIDNVRKSMEVNFHSFVVLSVAAMPMLMQSQGSIAVVSSVAGKI
TYPLIAPYSASKFALDGFFSTLRSEFLVNKVNVSITLCILGLIDTETAIK
ATSGIYLGPASPKEECALEIIKGTALRQDEMYYVGSRWVPYLLGNPGRKI
MEFLSAAEYNWDN

Ligand information

• Ligand ID: A0D
• InChI: InChI=1S/C17H28N2O/c1-2-19-5-3-4-15(19)17(20)18-16-13-7-11-6-12(9-13)10-14(16)8-11/h11-16H,2-10H2,1H3,(H,18,20)/t11-,12+,13-,14+,15-,16-/m1/s1
• InChIKey: UJRJQNDIYCDCNX-ZTYXSZCMSA-N
• SMILES:
  CACTVS 3.370: CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4
  CACTVS 3.370: CCN1CCC[CH]1C(=O)NC2C3CC4CC(C3)CC2C4
  OpenEye OEToolkits 1.7.2: CCN1CCCC1C(=O)NC2C3CC4CC(C3)CC2C4
  ACDLabs 12.01: O=C(NC3C1CC2CC(C1)CC3C2)C4N(CC)CCC4
  OpenEye OEToolkits 1.7.2: CC[N@]1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4
• Formula: C17 H28 N2 O
• Name: N-adamantan-2-yl-1-ethyl-D-prolinamide;
  PF-877423;
  (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide
• PDB chain: 3lz6 Chain A Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lz6 The development and SAR of pyrrolidine carboxamide 11beta-HSD1 inhibitors.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): S145 Y152 Y158 L192 A198 Y206
• Binding residue (residue number reindexed from 1): S145 Y152 Y158 L192 A198 Y206
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
  1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:3lz6, PDBe:3lz6, PDBj:3lz6
• PDBsum: 3lz6
• PubMed: 20363126
• UniProt: Q6QLL4|DHI1_CAVPO 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)