Structure of PDB 6hgk Chain A Binding Site BS01

Receptor Information
>6hgk Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNT
TLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVK
EQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITD
LIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMM
SLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRE
TLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLS
GITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain6hgk Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hgk NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
Resolution1.855 Å
Binding residue
(original residue number in PDB)		S28 V31 F252 R270 A274
Binding residue
(residue number reindexed from 1)		S7 V10 F231 R249 A253
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004867 serine-type endopeptidase inhibitor activity
GO:0005515 protein binding
Biological Process
GO:0006953 acute-phase response
GO:0006954 inflammatory response
GO:0010466 negative regulation of peptidase activity
GO:0019216 regulation of lipid metabolic process
GO:0030277 maintenance of gastrointestinal epithelium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0031093 platelet alpha granule lumen
GO:0034774 secretory granule lumen
GO:0035578 azurophil granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hgk, PDBe:6hgk, PDBj:6hgk
PDBsum6hgk
PubMed31103428
UniProtP01011|AACT_HUMAN Alpha-1-antichymotrypsin (Gene Name=SERPINA3)

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