Structure of PDB 5liv Chain B Binding Site BS01

Receptor Information
>5liv Chain B (length=389) 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
TDERVRAMLRGLVHDPAAVAESQRAYGETLGLITEVVETSDTLLGEILRT
LKAEHMDTIEASRQIVLSLILGGYETTSWLVANTIHALLAHPDTLARVRQ
DPSLLPAAIEEGMRWCPSSFGVLRMVERDVRLDDQALSAGTVVCLAGIAG
NYDETAYPSPEVYDIDRKPLPAANVFGGGAHFCVGAPLARMEARVGLQAL
LARFPGLRAVPEERPSFMYGAKDSVAHGPDKLPVLLHHH
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 chain5liv 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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PDB5liv Structural characterization of CYP260A1 from Sorangium cellulosum to investigate the 1 alpha-hydroxylation of a mineralocorticoid.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		L123 H131 R135 F142 L276 G279 G280 T283 L287 V329 R331 V382 F383 H388 C390 V391 G392
Binding residue
(residue number reindexed from 1)		L73 H81 R85 F92 L219 G222 G223 T226 L230 V272 R274 V325 F326 H331 C333 V334 G335
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R210 G279 E282 T283 T284 C390 V391 G392 E399 A433
Catalytic site (residue number reindexed from 1) R160 G222 E225 T226 T227 C333 V334 G335 E342 A376
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:5liv, PDBe:5liv, PDBj:5liv
PDBsum5liv
PubMed27878817
UniProtA9FDB7|CP260_SORC5 C-19 steroid 1alpha-hydroxylase (Gene Name=sce1588)

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