Structure of PDB 5hiw Chain A Binding Site BS01

Receptor Information
>5hiw Chain A (length=391) Species: 448385 (Sorangium cellulosum So ce56) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPRKNLFSFTSKDPSAFGIHLAAAAREHSVYFDEGLGVPVVLRGADVVA
VLRDSETFSTRTYDTGIMKGALVTLGGEAHTRMRRLFNAVLSPRVISRYE
EATVTPVARRVVERLVRKERAELFDDFAISMPMGVTSALFGLPEERIAEN
DALIRKMIRSVVMPQDPVVVAEGRSAHAAMEAQLREIAEREVAHPSDTLL
GEIARAIVAEGLGEACEGVVLTLILGSYETTSWMLANLLVALLAHPDAMN
QLRQQPSLLPQAIEESTRWCSSAAGIVRFVEREATIGGETLAAGTILYLS
LIARHYDEEIYPRPETFDIHRRPVGMLNFGGGLHYCVGAPLARMEARVGV
SLLLERFPALRADPTVQPTFSTAPRGAAAFGPDQIPALLVH
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 chain5hiw Chain A Residue 401 [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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PDB5hiw Structure-function analysis for the hydroxylation of Delta 4 C21-steroids by the myxobacterial CYP260B1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y63 L72 V73 H80 R84 L225 G228 S229 T232 T233 M236 I278 R280 N330 F331 H336 C338 V339 G340
Binding residue
(residue number reindexed from 1)		Y63 L72 V73 H80 R84 L223 G226 S227 T230 T231 M234 I276 R278 N328 F329 H334 C336 V337 G338
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R159 G228 E231 T232 T233 C338 V339 G340 E347 A381
Catalytic site (residue number reindexed from 1) R159 G226 E229 T230 T231 C336 V337 G338 E345 A379
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5hiw, PDBe:5hiw, PDBj:5hiw
PDBsum5hiw
PubMed27177597
UniProtA9FFA1

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