Structure of PDB 6f88 Chain B Binding Site BS01

Receptor Information
>6f88 Chain B (length=393) Species: 448385 (Sorangium cellulosum So ce56) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFPLANLFFVPSEDATAFGRRLRAAAQQAPIVFDTAFGMPILLRKSHIT
TAYRDTATFSTRMFQAGILNGGLAAMQGDEHARMRRVYNMFFLPRAVSQY
EERFVRPISEQVVDRLAGKPRVDLLEDFAMELPRRVIGELFGFPAEKLHE
TDERVRAMLRGLVRMHDPAAVAESQRAYGETLGLITEVVERESRDTSDTL
LGEILRTLKAEHMDTIEASRQIVLSLILGGYETTSWLVANTIHALLAHPD
TLARVRQDPSLLPAAIEEGMRWCPSNFGVLRMVERDVRLDDQALSAGTVV
CLAGIAGNYDETAYPSPEVYDIDRKPLPAANVFGGGAHFCVGAPLARMEA
RVGLQALLARFPGLRAVPEERPSFMYGAKDSVAHGPDKLPVLL
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6f88 Chain B Residue 501 [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)		L73 A74 H81 R85 Y88 S225 L226 G229 G230 T233 T234 L237 V279 R281 V332 F333 H338 C340 V341 G342
Binding residue
(residue number reindexed from 1)		L73 A74 H81 R85 Y88 S225 L226 G229 G230 T233 T234 L237 V279 R281 V332 F333 H338 C340 V341 G342
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R160 E232 T233 C340 V341 G342
Catalytic site (residue number reindexed from 1) R160 E232 T233 C340 V341 G342
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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