Structure of PDB 5a12 Chain D Binding Site BS01

Receptor Information
>5a12 Chain D (length=242) Species: 31872 (Magnetospirillum sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADRAKLLTTPGVFGNFSTYKVRADYMKLPAAERKAAAAEAQMVIDKHKD
KVIVDTYLTRGLGAGSDYLLRVHSTDMAATQAFLVDWRATKLGMYSDVTE
NLVGITKALNYISKDKSPDLNAGLSSATYSDSAPRYVIVIPVKKDAAWWN
MSDEQRLKEIEVHTQPTLQYLVNVKRKLYHSTGLADADFITYFETADLAA
FNNLLIALAKVPENTHHVRWGNPTVLGTIQSADVLVKTLSGM
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 chain5a12 Chain D Residue 250 [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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PDB5a12 Ligand Binding to Chlorite Dismutase from Magnetospirillum Sp.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L116 N117 Y118 I119 V149 K151 I167 H170 T171 T174 L178 R183 L185 F196 T198 F200 L211 L212 L215
Binding residue
(residue number reindexed from 1)		L109 N110 Y111 I112 V142 K144 I160 H163 T164 T167 L171 R176 L178 F189 T191 F193 L204 L205 L208
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.49: chlorite O2-lyase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050587 chlorite O2-lyase activity

View graph for
Molecular Function
External links
PDB RCSB:5a12, PDBe:5a12, PDBj:5a12
PDBsum5a12
PubMed26287794
UniProtA0A0M3KL46

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