Structure of PDB 1nhz Chain A Binding Site BS01

Receptor Information

>1nhz Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAK
AIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLII
NEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDG
LKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNNIKKLLFHQ

Ligand information

Ligand ID

486

InChI

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

VKHAHZOOUSRJNA-GCNJZUOMSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
OpenEye OEToolkits 1.5.0	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341	CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C
OpenEye OEToolkits 1.5.0	CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

Formula

C29 H35 N O2

Name

11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE;
RU-486;
MIFEPRISTONE

PDB chain

1nhz Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1nhz The Three-dimensional Structures of Antagonistic and Agonistic Forms of the Glucocorticoid Receptor Ligand-binding Domain: RU-486 INDUCES A TRANSCONFORMATION THAT LEADS TO ACTIVE ANTAGONISM.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	M560 L563 N564 G567 Q570 M601 M604 F623 Q642 M646 L732
Binding residue (residue number reindexed from 1)	M31 L34 N35 G38 Q41 M72 M75 F94 Q113 M117 L203
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.08,Ki=0.84uM BindingDB: IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1nhz, PDBe:1nhz, PDBj:1nhz
PDBsum	1nhz
PubMed	12686538
UniProt	P04150\|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

[Back to BioLiP]