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Structure of PDB 1a28 Chain A Binding Site BS01

Receptor Information
>1a28 Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVK
WSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPD
LILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIP
LEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLH
DLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH
K
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 chain1a28 Chain A Residue 1 [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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PDB1a28 Atomic structure of progesterone complexed with its receptor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L718 N719 Q725 M759 L797 Y890 C891
Binding residue
(residue number reindexed from 1)		L37 N38 Q44 M78 L116 Y209 C210
Annotation score4
Binding affinityMOAD: Ki=5.1nM
PDBbind-CN: -logKd/Ki=8.29,Ki=5.1nM
BindingDB: Ki=3.5nM,EC50=2.9nM,IC50=>10000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1a28, PDBe:1a28, PDBj:1a28
PDBsum1a28
PubMed9620806
UniProtP06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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