Structure of PDB 3p3o Chain A Binding Site BS01

Receptor Information
>3p3o Chain A (length=416) Species: 66431 (Streptomyces thioluteus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEFDSEGSNMSTTAHTEPSWADLPFLDFTDPNFSWDSPEVAEAREKSWI
ARTPLALLVLRYAEADQLARDKRLISGFRGLVDMVGTPEGPVRDFMVDFL
QSLDGADHRRLRGLATHPFTPRRITAVQPFVRSTVEQLIDKLPQGDFDFV
QHFPHPLPALVMCQLLGFPLEDYDTVGRLSIETNLGLALSNDQDILVKVE
QGLGRMFDYLVAAIEKRKVEPGDDLTSDIVRAFHDGVLDDYELRTLVATV
LVAGYETTNHQLALAMYDFAQHPDQWMKIKENPELAPQAVEEVLRWSPTL
PVTATRVAAEDFEVNGVRIPTGTPVFMCAHVAHRDPRVFADADRFDITVK
REAPSIAFGGGPHFCLGTALARLELTEAVAALATRLDPPQIAGEITWRHE
LGVAGPDALPLRFGAA
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 chain3p3o Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3p3o Structural fine-tuning of a multifunctional cytochrome p450 monooxygenase.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		L90 Q91 H98 R102 F109 M152 A243 G244 T247 T248 Q251 L290 T293 R296 A347 F348 G350 H353 C355 L356 G357 A361
Binding residue
(residue number reindexed from 1)		L100 Q101 H108 R112 F119 M162 A253 G254 T257 T258 Q261 L300 T303 R306 A357 F358 G360 H363 C365 L366 G367 A371
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) L185 A253 E256 T257 T258 L300 C365 L366 G367 E374 V403
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:3p3o, PDBe:3p3o, PDBj:3p3o
PDBsum3p3o
PubMed21280577
UniProtQ70KH6

[Back to BioLiP]