Structure of PDB 3e7c Chain B Binding Site BS02

Receptor Information

>3e7c Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAA
VKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQANLLCFAPD
LIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVP
KDGLKSQELFDEIRMTYIKELGKAIVKSQNWQRFYQLTKLLDSMHEVVEN
LLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ

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 B Residue 2 [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 Q570 M604 A607 R611 F623 M639 Q642 Y735 C736
Binding residue (residue number reindexed from 1)	L39 N40 Q46 M80 A83 R87 F97 M113 Q116 Y204 C205
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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