Structure of PDB 3k22 Chain B Binding Site BS02

Receptor Information

>3k22 Chain B (length=250) Species: 9606 (Homo sapiens)

TLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIA
AVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSANLLCFA
PDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSS
VPKDGLKSQELFDEIRMTYIKELGKAIVKRENSQNWQRFYQLTKLLDSMH
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:
  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
• ZINC: ZINC000058649742
• PDB chain: 3k22 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• 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): 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 score: 1

External links

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