Structure of PDB 8q6y Chain A Binding Site BS01

Receptor Information
>8q6y Chain A (length=389) Species: 68223 (Streptomyces katrae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILDFPFTWDGTHLPAQIGELAPVVKVRTIAGAEAWLVSSYELVKQVLEDD
RFSLKNTSDPGVPRQYALTIPPEVVNNMGNITGAGLRKAVMKAINPKAPG
LQEWMEEHAAELVERMLKHGAPVDIRSMFTDPFSEAMHCQILGIPHEAAP
LLSESLPIAFMNSPREIPAARLNWDRDIAYMTARLDDTEQGLIGDLAKLR
GTEGYEHVSDEMFATVGVTLFGAGVISTAGFLAMALVTLLTHPEEADHLA
DHPELMPQAVDELLRINLSIGDGLPRLAMEDMTLGEVEVKKGELVLVLPE
GANFDPSVFPDPHRLDFTRANSSAHFSFGGGSHYCPATALGKKHAEIGLR
AVLAAMPRLRLAVPVEQLVWRTGFMKRLPERLPVMWGSG
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 chain8q6y Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q6y Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Resolution1.81 Å
Binding residue
(original residue number in PDB)		M85 H145 G231 S234 R283 S334 F335 H340 C342 P343 A344
Binding residue
(residue number reindexed from 1)		M78 H138 G224 S227 R276 S327 F328 H333 C335 P336 A337
Annotation score1
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0008395 steroid hydroxylase activity
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:8q6y, PDBe:8q6y, PDBj:8q6y
PDBsum8q6y
PubMed
UniProtA0A0F4JF04

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