Structure of PDB 4pf3 Chain A Binding Site BS01

Receptor Information
>4pf3 Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDL
VSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR
Ligand information
Ligand IDHFN
InChIInChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29)
InChIKeyYPCPZZOTKIPGMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
ACDLabs 12.01Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO
FormulaC21 H18 F3 N3 O3
Name6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
ChEMBLCHEMBL3337829
DrugBank
ZINCZINC000200980873
PDB chain4pf3 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pf3 Discovery of 6-[5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-benzoxazin-3-one derivatives as novel selective nonsteroidal mineralocorticoid receptor antagonists
Resolution1.1 Å
Binding residue
(original residue number in PDB)		N770 A773 Q776 M807 L810 F829 M845 M852 L938 F941 C942 T945
Binding residue
(residue number reindexed from 1)		N36 A39 Q42 M73 L76 F95 M111 M118 L204 F207 C208 T211
Annotation score1
Binding affinityMOAD: ic50=51nM
PDBbind-CN: -logKd/Ki=7.29,IC50=51nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pf3, PDBe:4pf3, PDBj:4pf3
PDBsum4pf3
PubMed25187277
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

[Back to BioLiP]