Structure of PDB 3k22 Chain A Binding Site BS02

Receptor Information

>3k22 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAV
KWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSANLLCFAPD
LIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVP
KDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMH
EVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ

Ligand information

Ligand ID

JZS

InChI

InChI=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

InChIKey

SDBGIXABAWIVLY-GFCCVEGCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(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 1.7.0	Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.352	C[CH](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O
CACTVS 3.352	C[C@@H](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O

Formula

C22 H21 F6 N5 O3

Name

N-[(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

PDB chain

3k22 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3k22 Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	L563 N564 L566 G567 Q570 A574 M601 M604 A607 F623 F749
Binding residue (residue number reindexed from 1)	L38 N39 L41 G42 Q45 A49 M76 M79 A82 F97 F223
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.90,IC50=12.59nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3k22, PDBe:3k22, PDBj:3k22
PDBsum	3k22
PubMed	19822747
UniProt	P04150\|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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