Structure of PDB 4r20 Chain B Binding Site BS02

Receptor Information

>4r20 Chain B (length=414) Species: 7955 (Danio rerio)

NLPPHLLFTQLSSQYGPLFGLYAGPHLTLVVSEIGLVREVLLQRGREFAG
RPKMVTTDLLTQGGKDIAFADYSPLWKNHRRLVHSSFTLKLQTIVQEAAD
SLCEELQACRGQSSDLSVVLMRAVTNVICRLVFSSSYQPSDPELQTVIQY
NDGIVQTIARDLKRLKECVSIRDQLLYKKLLEHKKSLTPGEPRDLLDALL
IGQQRGSGGADDITEDHVLMTAAEAFGAGVETTSTTLLWTIAFLLHHPQL
QERVQAELDECVGVDRPPCLSDRPHLPLLDAVLCEVMRIRPVSPILIPHV
AMQDTSLGGHSVPKGTRVLVNMWAIHHDPKHWDQPEQFNPERFLQSSFLP
FGAGPRVCVGESLARIELFLFVSRPLQRFSFSCPSEASLPDLQGRFGVVL
QPERYTVTVTPRHH

Ligand information

• Ligand ID: AER
• InChI: InChI=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
• InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
• SMILES:
  CACTVS 3.370: C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
  CACTVS 3.370: C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
  OpenEye OEToolkits 1.7.2: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
  ACDLabs 12.01: OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4
  OpenEye OEToolkits 1.7.2: CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
• Formula: C24 H31 N O
• Name: Abiraterone;
  (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
• ChEMBL: CHEMBL254328
• DrugBank: DB05812
• ZINC: ZINC000003797541
• PDB chain: 4r20 Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r20 Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2.
• Resolution: 2.86 Å
• Binding residue (original residue number in PDB): N209 I212 T306
• Binding residue (residue number reindexed from 1): N151 I154 T232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T306 F433 C440
• Catalytic site (residue number reindexed from 1): T232 F351 C358

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding

External links

• PDB: RCSB:4r20, PDBe:4r20, PDBj:4r20
• PDBsum: 4r20
• PubMed: 25533464
• UniProt: A7U483