Structure of PDB 4m05 Chain E Binding Site BS01

Receptor Information
>4m05 Chain E (length=237) Species: 330214 (Nitrospira defluvii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DREKLLTESGVYGTFATFQMDHDWWDLPGESRVISVAEVKGLVEQWSGKI
LVESYLLRGLSDHADLMFRVHARTLSDTQQFLSAFMGTRLGRHLTSGGLL
HGVSKKPTYVAGFPESMKTELQVNGESGSRPYAIVIPIKKDAEWWALDQE
ARTALMQEHTQAALPYLKTVKEKLYHSTGLDDVDFITYFETERLEDFHNL
VRALQQVKEFRHNRRFGHPTLLGTMSPLDEILEKFAQ
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 chain4m05 Chain E Residue 301 [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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PDB4m05 Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		P108 T109 Y110 V111 I139 K141 W145 M157 H160 T161 A164 L168 F186 F190 L205 F217
Binding residue
(residue number reindexed from 1)		P107 T108 Y109 V110 I138 K140 W144 M156 H159 T160 A163 L167 F185 F189 L204 F216
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:4m05, PDBe:4m05, PDBj:4m05
PDBsum4m05
PubMed24364531
UniProtB3U4H7

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