Structure of PDB 3qnr Chain C Binding Site BS01

Receptor Information
>3qnr Chain C (length=308) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLAPQAVLTPPSAASLFLVLVAGDSDDDRATVCDVISGIDGPLKAVGFR
ELAGSLSCVVGVGAQFWDRVSASSKPAHLHPFVPLSGPVHSAPSTPGDLL
FHIKAARKDLCFELGRQIVSALGSAATVVDEVHGFRYFDSRDLLGFVDGT
ENPTDDDAADSALIGDEDPDFRGGSYVIVQKYLHDMSAWNTLSTEEQERV
IGRTKLENVELDDDAQPSNSHVTLNTIVDDDGVEHDILRDNMAFGSLGEA
EYGTYFIGYAKDPAVTELMLRRMFLGEPPGNYDRVLDFSTAATGTLFFVP
SRDVLESL
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 chain3qnr Chain C Residue 400 [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]
PDB3qnr Characterization of dye-decolorizing peroxidases from Rhodococcus jostii RHA1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D147 V152 G154 T155 E156 Y187 R208 H226 N230 R244 F261 M274 L275 M278
Binding residue
(residue number reindexed from 1)		D142 V147 G149 T150 E151 Y182 R203 H221 N225 R239 F256 M269 L270 M273
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3qnr, PDBe:3qnr, PDBj:3qnr
PDBsum3qnr
PubMed21534572
UniProtQ0SE24

[Back to BioLiP]