Structure of PDB 1t7t Chain A Binding Site BS01

Receptor Information

>1t7t Chain A (length=250) Species: 9598 (Pan troglodytes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

CQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKW
AKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDL
VFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPV
DGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQP
IARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

Ligand ID

DHT

InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

NVKAWKQGWWIWPM-ABEVXSGRSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341	C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04	O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C

Formula

C19 H30 O2

Name

5-ALPHA-DIHYDROTESTOSTERONE

PDB chain

1t7t Chain A Residue 300 [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	1t7t Recognition and accommodation at the androgen receptor coactivator binding interface.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	L701 L704 N705 Q711 M745 M749 F764 T877 M895
Binding residue (residue number reindexed from 1)	L33 L36 N37 Q43 M77 M81 F96 T209 M227
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1t7t, PDBe:1t7t, PDBj:1t7t
PDBsum	1t7t
PubMed	15328534
UniProt	O97775\|ANDR_PANTR Androgen receptor (Gene Name=AR)

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