Structure of PDB 3mne Chain A Binding Site BS02

Receptor Information
>3mne Chain A (length=253) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPAALPQLTPTLVSLLEVIEPEVLYAGPDSAWRIMTTLNMLGGRQVIAA
VKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQASGNLLCFA
PDLIINEQRMTLPCMYDQCKHMLFISTELQRLQVSYEEYLCMKTLLLLSS
VPKEGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDS
MHDVVENLLSYCFQTFLDKSMSIEFPEMLAEIITNQIPKYSNGNIKKLLF
HQK
Ligand information
Ligand IDDEX
InChIInChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyUREBDLICKHMUKA-CXSFZGCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
OpenEye OEToolkits 1.5.0CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
FormulaC22 H29 F O5
NameDEXAMETHASONE;
9A-FLUORO-16BETA-METHYLPREDNISOLONE
ChEMBLCHEMBL384467
DrugBankDB01234
ZINCZINC000003875332
PDB chain3mne Chain A Residue 784 [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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PDB3mne Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		M566 L569 N570 G573 Q576 M607 M610 F629 Q648 M652 Y741 C742 T745
Binding residue
(residue number reindexed from 1)		M36 L39 N40 G43 Q46 M77 M80 F99 Q118 M122 Y211 C212 T215
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3mne, PDBe:3mne, PDBj:3mne
PDBsum3mne
PubMed20850457
UniProtP06537|GCR_MOUSE Glucocorticoid receptor (Gene Name=Nr3c1)

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