Structure of PDB 3riw Chain B Binding Site BS01

Receptor Information
>3riw Chain B (length=268) Species: 347515 (Leishmania major strain Friedlin) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSEEPPFDIRALRADIEDMISEKLELGPSLIRLAWHEAASYDCFKKDGSP
NSASMRFKPECLYAGNKGLDIPRKALETLKKKYPQISYADLWVLAAYVAI
EYMGGPTIPFCWGRVDAKDGSVCGPDGRLPDGSKTQSHVREVFRRLGFND
QETVALIGAHTCGETHIEFSGYHGPWTHDKNGFDNSFFTQLLDEDWVLNP
KVEQMQLMDRATTKLMMLPSDVCLLLDPSYRKYVELYAKDNDRFNKDFAN
AFKKLTELGTRNLHKAPA
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 chain3riw Chain B Residue 305 [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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PDB3riw Crystal Structure of Leishmania major Peroxidase and Characterization of the Compound I Tryptophan Radical.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		P60 R64 W67 P162 G164 L188 A191 H192 E196 T197 H198 F201 S202 W208 S252 F280 F284
Binding residue
(residue number reindexed from 1)		P28 R32 W35 P130 G132 L156 A159 H160 E164 T165 H166 F169 S170 W176 S220 F248 F252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R64 H68 A96 H192 W208 D253
Catalytic site (residue number reindexed from 1) R32 H36 A64 H160 W176 D221
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3riw, PDBe:3riw, PDBj:3riw
PDBsum3riw
PubMed21566139
UniProtQ4Q3K2

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