Structure of PDB 3vee Chain A Binding Site BS01

Receptor Information
>3vee Chain A (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
IGRTKLENVELDDDAQPSNSHVTLNTIVDDDGVEHDILRDAMAFGSLGEA
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 chain3vee Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vee Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D147 V152 G154 T155 E156 Y187 R208 H226 N230 R244 F261 M274 L275 M278 S294
Binding residue
(residue number reindexed from 1)		D142 V147 G149 T150 E151 Y182 R203 H221 N225 R239 F256 M269 L270 M273 S289
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.1.-
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vee, PDBe:3vee, PDBj:3vee
PDBsum3vee
PubMed22308037
UniProtQ0SE24

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