Structure of PDB 4bb2 Chain A Binding Site BS02

Receptor Information
>4bb2 Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHRGLASANVDFAFSLYKHLVALSPKKNIFISPVSISMALAMLSLGTCGH
TRAQLLQGLGFNLTERSETEIHQGFQHLHQLFALEMTMGNALFLDGSLEL
LESFSADIAHYYESEVLAMNFQDWATASRQINSYVKNKTQGKIVDLFSGL
DSPAILVLVNYIFFKGTWTQPFDLASTREENFYVDETTVVKVPMMLQSST
ISYLHDSELPCQLVQMNYVGNGTVFFILPDKGKMNTVIAALSRDTINRWS
AGLTSSQVDLYIPKVTISGVYDLGDVLEEMGIADLFTNQANFSRITQDAQ
LKSSKVVHKAVLQLNEEGVDTAGSTGVTLNLT
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 chain4bb2 Chain B Residue 1384 [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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PDB4bb2 Corticosteroid-Binding Globulin: Structure-Function Implications from Species Differences
Resolution2.48 Å
Binding residue
(original residue number in PDB)		S19 R260 N264
Binding residue
(residue number reindexed from 1)		S7 R243 N247
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.07,Kd~85nM
BindingDB: Ki=42nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Cellular Component
GO:0005615 extracellular space

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4bb2, PDBe:4bb2, PDBj:4bb2
PDBsum4bb2
PubMed23300763
UniProtP08185|CBG_HUMAN Corticosteroid-binding globulin (Gene Name=SERPINA6)

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