Structure of PDB 6hgi Chain A Binding Site BS01

Receptor Information
>6hgi Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTT
LTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKE
QLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDL
IKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMS
LHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRET
LARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSG
ITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL
Ligand information
Ligand IDC0R
InChIInChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyOMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES
SoftwareSMILES
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@@H]4C(=O)CO)C)O
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
CACTVS 3.341C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
ACDLabs 10.04O=C(CO)C3C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
CACTVS 3.341C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
FormulaC21 H30 O4
NameCORTICOSTERONE;
(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
ChEMBLCHEMBL110739
DrugBankDB04652
ZINCZINC000013513592
PDB chain6hgi 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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PDB6hgi NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
Resolution1.517 Å
Binding residue
(original residue number in PDB)		S28 V31 F252 R270 L273
Binding residue
(residue number reindexed from 1)		S6 V9 F230 R248 L251
Annotation score4
Binding affinityMOAD: Kd=0.6uM
PDBbind-CN: -logKd/Ki=6.22,Kd=0.6uM
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:6hgi, PDBe:6hgi, PDBj:6hgi
PDBsum6hgi
PubMed31103428
UniProtP01011|AACT_HUMAN Alpha-1-antichymotrypsin (Gene Name=SERPINA3)

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