Structure of PDB 3e7c Chain A Binding Site BS02

Receptor Information

>3e7c Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAV
KWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQNLLCFAPDLI
INEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKD
GLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEV
VENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ

Ligand information

Ligand ID

866

InChI

InChI=1S/C23H21Cl2F4N5O3/c1-2-33(21(36)18-16(24)4-3-5-17(18)25)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(26)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)/t22-/m0/s1

InChIKey

LKQMULLPLYLIGW-QFIPXVFZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
OpenEye OEToolkits 1.5.0	CCN(CC(CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
CACTVS 3.341	CCN(C[C](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
ACDLabs 10.04	Clc1cccc(Cl)c1C(=O)N(CC)CC(O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
CACTVS 3.341	CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl

Formula

C23 H21 Cl2 F4 N5 O3

Name

5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

PDB chain

3e7c 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	3e7c The first X-ray crystal structure of the glucocorticoid receptor bound to a non-steroidal agonist.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	L563 N564 G567 Q570 M604 A607 R611 F623 Q642 Y735 C736 L753
Binding residue (residue number reindexed from 1)	L38 N39 G42 Q45 M79 A82 R86 F95 Q114 Y207 C208 L225
Annotation score	1
Binding affinity	BindingDB: EC50=2nM,IC50=3.16nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3e7c, PDBe:3e7c, PDBj:3e7c
PDBsum	3e7c
PubMed	18952422
UniProt	P04150\|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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