Structure of PDB 6b82 Chain A Binding Site BS02

Receptor Information
>6b82 Chain A (length=465) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSPPSLPSLPIIGSLMSLVSDSPPHIFFQDLQKKYGDLYSLMMGSHKLLI
VNNHHHAKEILIKKGKIFAGRPRTVTTDLLTRDGKDIAFADYSSTWKFHR
KMVHGALCMFGEGSVSIEKIICREASSMCEVLTESQNLGPELTRAVTNVV
CALCFNSSYKRGDAEFESMLQYSQGIVDTVAKDSLVDIFPWLQIFPNKDL
RILRQCISIRDKLLQKKYEEHKVTYSDNVQRDLLDALLRAKRSSENNNSS
TRDVGLTEDHVLMTVGEIFGAGVETTTTTLKWSIAYLVHNPQVQRKIQEE
LDSKIGKERHPQLSDRGNLPYLEATICEVMRIRPVSPLLIPHVALQDSSV
GEYTVQKGTRVVINMWSLHHDEKEWKNPELFDPGRFLNEEGDGLCCPSGS
YLPFGAGVRVCLGEALAKMELFLFLAWILQRFTLEMPTGQPLPDLQGKFG
VVLQPKKFKVVAKVR
Ligand information
Ligand IDAER
InChIInChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKeyGZOSMCIZMLWJML-VJLLXTKPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
CACTVS 3.370C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
OpenEye OEToolkits 1.7.2C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
ACDLabs 12.01OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4
OpenEye OEToolkits 1.7.2CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
FormulaC24 H31 N O
NameAbiraterone;
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
ChEMBLCHEMBL254328
DrugBankDB05812
ZINCZINC000003797541
PDB chain6b82 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b82 Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		S215 V219 E309 G312 T317 V377 S378
Binding residue
(residue number reindexed from 1)		S173 V177 E267 G270 T275 V335 S336
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.14.19: steroid 17alpha-monooxygenase.
1.14.14.32: 17alpha-hydroxyprogesterone deacetylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004508 steroid 17-alpha-monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0047006 17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0030237 female sex determination
GO:0030238 male sex determination
GO:0042446 hormone biosynthetic process
GO:0042448 progesterone metabolic process
GO:1903449 androst-4-ene-3,17-dione biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6b82, PDBe:6b82, PDBj:6b82
PDBsum6b82
PubMed29212707
UniProtA0A8M1PIC7

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