Structure of PDB 3v49 Chain A Binding Site BS02

Receptor Information

>3v49 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]

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACTSCSRRFYQLTKLLDSVQPIARELHQ
FTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

Ligand ID

PK0

InChI

InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1

InChIKey

IHPVXUVRRPAUIQ-GOSISDBHSA-N

SMILES

Software	SMILES
CACTVS 3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6	C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
ACDLabs 12.01	FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
OpenEye OEToolkits 1.7.6	CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
CACTVS 3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3

Formula

C19 H14 F3 N3 O3

Name

4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

PDB chain

3v49 Chain A Residue 950 [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	3v49 Discovery of diarylhydantoins as new selective androgen receptor modulators.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	L704 N705 L707 G708 W741 M742 M745 V746 M749 F764 M780 H874 T877 I899
Binding residue (residue number reindexed from 1)	L34 N35 L37 G38 W71 M72 M75 V76 M79 F94 M110 H199 T202 I224
Annotation score	1
Binding affinity	MOAD: ic50=9.6nM PDBbind-CN: -logKd/Ki=8.02,IC50=9.6nM BindingDB: IC50=9.6nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3v49, PDBe:3v49, PDBj:3v49
PDBsum	3v49
PubMed	22897611
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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