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Receptor Information

>8q6x Chain B (length=388) 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
AVLAAMPRLRLAVPVEQLVWRTGFMKRLPERLPVMWGS

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

8q6x Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8q6x Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Resolution	1.91 Å
Binding residue (original residue number in PDB)	H145 G231 S234 T235 F238 R283 S334 F335 H340 C342 P343 A344
Binding residue (residue number reindexed from 1)	H138 G224 S227 T228 F231 R276 S327 F328 H333 C335 P336 A337
Annotation score	1

	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

PDB	RCSB:8q6x, PDBe:8q6x, PDBj:8q6x
PDBsum	8q6x
PubMed
UniProt	A0A0F4JF04

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Structure of PDB 8q6x Chain B Binding Site BS01