Structure of PDB 6hgg Chain B Binding Site BS01

Receptor Information

>6hgg Chain B (length=34) Species: 9606 (Homo sapiens)

RTIVRFNRPFLMIIVDHFTWSIFFMSKVTNPKQA

Ligand information

• Ligand ID: HCY
• InChI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
  CACTVS 3.341: C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23
  CACTVS 3.341: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
  OpenEye OEToolkits 1.5.0: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
  ACDLabs 10.04: O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
• Formula: C21 H30 O5
• Name: (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
  CORTISOL
• ChEMBL: CHEMBL389621
• DrugBank: DB00741
• ZINC: ZINC000013540519
• PDB chain: 6hgg Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hgg NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
• Resolution: 1.787 Å
• Binding residue (original residue number in PDB): V381 H383 W386
• Binding residue (residue number reindexed from 1): V15 H17 W20
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.42,Kd=3.8uM

External links

• PDB: RCSB:6hgg, PDBe:6hgg, PDBj:6hgg
• PDBsum: 6hgg
• PubMed: 31103428
• UniProt: P01011|AACT_HUMAN Alpha-1-antichymotrypsin (Gene Name=SERPINA3)