Structure of PDB 3riv Chain A Binding Site BS01

Receptor Information
>3riv Chain A (length=267) Species: 347515 (Leishmania major strain Friedlin) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEPPFDIRALRADIEDMISEKLELGPSLIRLAWHEAASYDCFKKDGSPN
SASMRFKPECLYAGNKGLDIPRKALETLKKKYPQISYADLWVLAAYVAIE
YMGGPTIPFCWGRVDAKDGSVCGPDGRLPDGSKTQSHVREVFRRLGFNDQ
ETVALIGAHTCGECHIEFSGYHGPWTHDKNGFDNSFFTQLLDEDWVLNPK
VEQMQLMDRATTKLMMLPSDVCLLLDPSYRKYVELYAKDNDRFNKDFANA
FKKLTELGTRNLHKAPA
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 chain3riv Chain A 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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PDB3riv Crystal Structure of Leishmania major Peroxidase and Characterization of the Compound I Tryptophan Radical.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		P60 W67 P162 G164 L188 A191 H192 G195 E196 C197 H198 F201 S202 W208 S252 F284
Binding residue
(residue number reindexed from 1)		P27 W34 P129 G131 L155 A158 H159 G162 E163 C164 H165 F168 S169 W175 S219 F251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R64 H68 H192 W208 D253
Catalytic site (residue number reindexed from 1) R31 H35 H159 W175 D220
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:3riv, PDBe:3riv, PDBj:3riv
PDBsum3riv
PubMed21566139
UniProtQ4Q3K2

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