Structure of PDB 3p3x Chain B Binding Site BS01

Receptor Information
>3p3x Chain B (length=399) Species: 66431 (Streptomyces thioluteus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTEPSWADLPFLDFTDPNFSWDSPEVAEAREKSWIARTPLALLVLRYAEA
DQLARDKRLISGFRGLVDMVGTPEGPVRDFMVDFLQSLDGADHRRLRGLA
THPFTPRRITAVQPFVRSTVEQLIDKLPQGDFDFVQHFPHPLPALVMCQL
LGFPLEDYDTVGRLSIETNLGLALSNDQDILVKVEQGLGRMFDYLVAAIE
KRKVEPGDDLTSDIVRAFHDGVLDDYELRTLVATVLVAGYETTNHQLALA
MYDFAQHPDQWMKIKENPELAPQAVEEVLRWSPTLPVTATRVAAEDFEVN
GVRIPTGTPVFMCAHVAHRDPRVFADADRFDITVKREAPSIAFGGGPHFC
LGTALARLELTEAVAALATRLDPPQIAGEITWRHELGVAGPDALPLRFG
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 chain3p3x 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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PDB3p3x Structural fine-tuning of a multifunctional cytochrome p450 monooxygenase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L90 Q91 H98 R102 F109 V240 A243 G244 T247 L290 T293 R296 A347 F348 G349 G350 H353 C355 L356 G357 A361
Binding residue
(residue number reindexed from 1)		L85 Q86 H93 R97 F104 V235 A238 G239 T242 L285 T288 R291 A342 F343 G344 G345 H348 C350 L351 G352 A356
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L175 A243 E246 T247 T248 L290 C355 L356 G357 E364 V393
Catalytic site (residue number reindexed from 1) L170 A238 E241 T242 T243 L285 C350 L351 G352 E359 V388
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3p3x, PDBe:3p3x, PDBj:3p3x
PDBsum3p3x
PubMed21280577
UniProtQ70KH6

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