Structure of PDB 5a13 Chain J Binding Site BS01

Receptor Information
>5a13 Chain J (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 chain5a13 Chain J 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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PDB5a13 Ligand Binding to Chlorite Dismutase from Magnetospirillum Sp.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L116 N117 Y118 I119 K151 H170 T171 T174 L178 R183 L185 F196 T198 F200 L211 L215 W227
Binding residue
(residue number reindexed from 1)		L109 N110 Y111 I112 K144 H163 T164 T167 L171 R176 L178 F189 T191 F193 L204 L208 W220
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:5a13, PDBe:5a13, PDBj:5a13
PDBsum5a13
PubMed26287794
UniProtA0A0M3KL47

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