Structure of PDB 3nn2 Chain D Binding Site BS01

Receptor Information
>3nn2 Chain D (length=239) Species: 330214 (Nitrospira defluvii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADREKLLTESGVYGTFATFQMDHDWWDLPGESRVISVAEVKGLVEQWSG
KILVESYLLRGLSDHADLMFRVHARTLSDTQQFLSAFMGTRLGRHLTSGG
LLHGVSKKPTYVAGFPESMKTELQVNGESGSRPYAIVIPIKKDAEWWALD
QEARTALMQEHTQAALPYLKTVKRKLYHSTGLDDVDFITYFETERLEDFH
NLVRALQQVKEFRHNRRFGHPTLLGTMSPLDEILEKFAQ
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 chain3nn2 Chain D Residue 239 [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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PDB3nn2 Structural and functional characterisation of the chlorite dismutase from the nitrite-oxidizing bacterium "Candidatus Nitrospira defluvii": Identification of a catalytically important amino acid residue
Resolution1.94 Å
Binding residue
(original residue number in PDB)		P108 T109 Y110 V111 I139 W145 M157 H160 T161 A164 R173 L175 F186 F190 L201 L205 F217
Binding residue
(residue number reindexed from 1)		P109 T110 Y111 V112 I140 W146 M158 H161 T162 A165 R174 L176 F187 F191 L202 L206 F218
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:3nn2, PDBe:3nn2, PDBj:3nn2
PDBsum3nn2
PubMed20600954
UniProtB3U4H7

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