Structure of PDB 6hgg Chain A Binding Site BS01

Receptor Information
>6hgg 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 IDHCY
InChIInChI=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
InChIKeyJYGXADMDTFJGBT-VWUMJDOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
CACTVS 3.341C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23
CACTVS 3.341C[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 1.5.0C[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 10.04O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
FormulaC21 H30 O5
Name(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
CORTISOL
ChEMBLCHEMBL389621
DrugBankDB00741
ZINCZINC000013540519
PDB chain6hgg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6hgg NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
Resolution1.787 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 score1
Binding affinityMOAD: Kd=3.8uM
PDBbind-CN: -logKd/Ki=5.42,Kd=3.8uM
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
View graph for
Cellular Component
External links
PDB RCSB:6hgg, PDBe:6hgg, PDBj:6hgg
PDBsum6hgg
PubMed31103428
UniProtP01011|AACT_HUMAN Alpha-1-antichymotrypsin (Gene Name=SERPINA3)

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