Structure of PDB 7rae Chain A Binding Site BS02

Receptor Information
>7rae Chain A (length=251) Species: 511693 (Escherichia coli BL21) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAIPIFLSVLQSIEPEVVYAGYDNTQPDTSASLLTSLNELGERQLVRVV
KWAKALPGFRNLHVDDQMTLIQYSWMGVMVFAMGWRSYKNVNSRMLYFAP
DLVFNEQRMQKSTMYNLCVRMRHLSQEFVWLQVTQEEFLCMKALLLFSII
PVEGLKNQKYFDELRMNYIKELDRVISFQGKNPTSSSQRFYQLTKLLDSL
QPIVRKLHQFTFDLFVQSQSLSVEFPEMMSEIISAQVPKILAGMVKPLLF
H
Ligand information
Ligand IDDHT
InChIInChI=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
InChIKeyNVKAWKQGWWIWPM-ABEVXSGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
FormulaC19 H30 O2
Name5-ALPHA-DIHYDROTESTOSTERONE
ChEMBLCHEMBL27769
DrugBankDB02901
ZINCZINC000003814360
PDB chain7rae Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7rae AncAR1 - DHT - Tif2
Resolution2.098 Å
Binding residue
(original residue number in PDB)		L704 N705 Q711 F764 F876 T877
Binding residue
(residue number reindexed from 1)		L38 N39 Q45 F98 F210 T211
Annotation score4
External links