Structure of PDB 4udb Chain A Binding Site BS02

Receptor Information
>4udb 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]
SPVMVLENIEPEIVYAGYDPDTAENLLSTLNRLAGKQMIQVVKWAKVLPG
FKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEK
MHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQ
AAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLL
EFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR
Ligand information
Ligand IDCV7
InChIInChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKeyOXPLANUPKBHPMS-ZXBNPROVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CCCCC6
ACDLabs 12.01O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C
OpenEye OEToolkits 1.7.6C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
OpenEye OEToolkits 1.7.6CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O
CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6
FormulaC28 H38 O6
NameDESISOBUYTYRYL CICLESONIDE
ChEMBLCHEMBL4594374
DrugBank
ZINCZINC000003931014
PDB chain4udb Chain A Residue 1987 [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]
PDB4udb Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L766 L769 N770 A773 Q776 M807 L810 F829 M845 M852 F941 C942 T945
Binding residue
(residue number reindexed from 1)		L27 L30 N31 A34 Q37 M68 L71 F90 M106 M113 F202 C203 T206
Annotation score1
Binding affinityMOAD: Ki=0.18nM
PDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4udb, PDBe:4udb, PDBj:4udb
PDBsum4udb
PubMed26602186
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

[Back to BioLiP]