Structure of PDB 6f88 Chain A Binding Site BS02

Receptor Information
>6f88 Chain A (length=394) Species: 448385 (Sorangium cellulosum So ce56) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPLANLFFVPSEDATAFGRRLRAAAQQAPIVFDTAFGMPILLRKSHITT
AYRDTATFSTRMFQAGILNGGLAAMQGDEHARMRRVYNMFFLPRAVSQYE
ERFVRPISEQVVDRLAGKPRVDLLEDFAMELPRRVIGELFGFPAEKLHET
DERVRAMLRGLVRMHDPAAVAESQRAYGETLGLITEVVERESRDTSDTLL
GEILRTLKAEHMDTIEASRQIVLSLILGGYETTSWLVANTIHALLAHPDT
LARVRQDPSLLPAAIEEGMRWCPSNFGVLRMVERDVRLDDQALSAGTVVC
LAGIAGNYDETAYPSPEVYDIDRKPLPAANVFGGGAHFCVGAPLARMEAR
VGLQALLARFPGLRAVPEERPSFMYGAKDSVAHGPDKLPVLLHH
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain6f88 Chain A Residue 502 [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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PDB6f88 Structure-Based Engineering of Steroidogenic CYP260A1 for Stereo- and Regioselective Hydroxylation of Progesterone.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F64 S225 N276
Binding residue
(residue number reindexed from 1)		F63 S224 N275
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R160 E232 T233 C340 V341 G342
Catalytic site (residue number reindexed from 1) R159 E231 T232 C339 V340 G341
Enzyme Commision number 1.14.15.19: C-19 steroid 1alpha-hydroxylase.
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
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6f88, PDBe:6f88, PDBj:6f88
PDBsum6f88
PubMed29509407
UniProtA9FDB7|CP260_SORC5 C-19 steroid 1alpha-hydroxylase (Gene Name=sce1588)

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