Structure of PDB 4lsj Chain A Binding Site BS02

Receptor Information
>4lsj Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAV
KWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSSANLLCFAP
DLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSV
PKDGLKSQELFDEIRMTYIKELGKAIVNWQRFYQLTKLLDSMHEVVENLL
NYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
Ligand information
Ligand IDLSJ
InChIInChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
InChIKeyPHIKAOOZNGLKDI-QQTULTPQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C
OpenEye OEToolkits 1.7.6CCC(=C1c2ccccc2OCc3c1c(ccc3)OC)c4cccc(c4)NS(=O)(=O)C
CACTVS 3.370CCC(\c1cccc(N[S](C)(=O)=O)c1)=C2/c3ccccc3OCc4cccc(OC)c24
OpenEye OEToolkits 1.7.6CC/C(=C/1\c2ccccc2OCc3c1c(ccc3)OC)/c4cccc(c4)NS(=O)(=O)C
CACTVS 3.370CCC(c1cccc(N[S](C)(=O)=O)c1)=C2c3ccccc3OCc4cccc(OC)c24
FormulaC25 H25 N O4 S
NameN-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide
ChEMBLCHEMBL3120317
DrugBank
ZINC
PDB chain4lsj Chain A Residue 801 [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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PDB4lsj Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L563 N564 L566 M601 M604 L608 F623 L732 Y735 C736 T739
Binding residue
(residue number reindexed from 1)		L38 N39 L41 M76 M79 L83 F98 L199 Y202 C203 T206
Annotation score1
Binding affinityMOAD: Ki=0.268nM
PDBbind-CN: -logKd/Ki=9.57,Ki=0.268nM
BindingDB: Ki=0.268000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4lsj, PDBe:4lsj, PDBj:4lsj
PDBsum4lsj
PubMed24446728
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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