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Structure of PDB 3k22 Chain B Binding Site BS02

Receptor Information
>3k22 Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIA
AVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSANLLCFA
PDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSS
VPKDGLKSQELFDEIRMTYIKELGKAIVKRENSQNWQRFYQLTKLLDSMH
EVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
Ligand information
Ligand IDJZS
InChIInChI=1S/C22H21F6N5O3/c1-11-6-16(30-10-20(36,21(23,24)25)22(26,27)28)15-9-31-33(17(15)7-11)14-5-3-4-13(8-14)19(35)32-12(2)18(29)34/h3-9,12,30,36H,10H2,1-2H3,(H2,29,34)(H,32,35)/t12-/m1/s1
InChIKeySDBGIXABAWIVLY-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N[C@H](C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O
OpenEye OEToolkits 1.7.0Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.352C[CH](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O
CACTVS 3.352C[C@@H](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O
FormulaC22 H21 F6 N5 O3
NameN-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000058649742
PDB chain3k22 Chain B 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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PDB3k22 Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P541 L563 N564 L566 G567 Q570 W600 M601 M604 A607 L608 F623 C736
Binding residue
(residue number reindexed from 1)		P18 L40 N41 L43 G44 Q47 W77 M78 M81 A84 L85 F99 C210
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3k22, PDBe:3k22, PDBj:3k22
PDBsum3k22
PubMed19822747
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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