Structure of PDB 5amm Chain B Binding Site BS01

Receptor Information
>5amm Chain B (length=267) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEPPFDIRALRADIEDMISEKLELGPSLIRLAWHEAASYDCFKKDGSPN
SASMRFKPECLYAGNKGLDIPRKALETLKKKYPQISYADLWVLAAYVAIE
YMGGPTIPFCWGRVDAKDGSVCGPDGRLPDGSKTQSHVREVFRRLGFNDQ
ETVALIGAHTCGECHIEFSGYHGPWTHNKNGFDNSFFTQLLDEDWVLNPK
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 chain5amm Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5amm Bind and Crawl" Association Mechanism of Leishmania Major Peroxidase and Cytochrome C Revealed by Brownian and Molecular Dynamics Simulations.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		P60 R64 W67 P162 G164 L188 A191 H192 E196 C197 H198 S202 W208 F284
Binding residue
(residue number reindexed from 1)		P27 R31 W34 P129 G131 L155 A158 H159 E163 C164 H165 S169 W175 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:5amm, PDBe:5amm, PDBj:5amm
PDBsum5amm
PubMed26598276
UniProtQ4Q3K2

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