Structure of PDB 4c49 Chain A Binding Site BS01

Receptor Information
>4c49 Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLASANVDFAFSLYKHLVALSPKKNIFISPVSISMALAMLSLGTCGHTRA
QLLQGLGFNLTERSETEIHQGFQHLHQLFAKSDTSLEMTMGNALFLDGSL
ELLESFSADIKHYYESEVLAMNFQDWATASRQINSYVKNKTQGKIVDLFS
GLDSPAILVLVNYIFFKGTWTQPFDLASTREENFYVDETTVVKVPMMLQS
STISYLHDSELPCQLVQMNYVGNGTVFFILPDKGKMNTVIAALSRDTINR
WSAGLTSSQVDLYIPKVTISGVYDLGDVLEEMGIADLFTNQANFSRITQD
AQLKSSKVVHKAVLQLNEEGVDTAGSTGVTLNLRKPIILRFNQPFIIMIF
DHFTWSSLFLARVMNPV
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 chain4c49 Chain A Residue 1384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c49 Role of Sa-Hd Loop Movement in Cortisol Release Mechanism of Cbg
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R260 I263 N264 S267 F366 H368 W371
Binding residue
(residue number reindexed from 1)		R245 I248 N249 S252 F350 H352 W355
Annotation score1
Binding affinityBindingDB: Ki=13nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
GO:0005496 steroid binding
Biological Process
GO:0008211 glucocorticoid metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c49, PDBe:4c49, PDBj:4c49
PDBsum4c49
PubMed
UniProtP08185|CBG_HUMAN Corticosteroid-binding globulin (Gene Name=SERPINA6)

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