Structure of PDB 3q08 Chain A Binding Site BS01

Receptor Information
>3q08 Chain A (length=241) Species: 159087 (Dechloromonas aromatica RCB) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIERGTILTQPGVFGVFTMFKLRPDWNKVPVAERKGAAEEVKKLIEKHKD
NVLVDLYLTRGLETNSDFFFRINAYDLAKAQTFMREFRSTTVGKNADVFE
TLVGVTKPLNYISKDKSPGLNAGLSSATYSGPAPRYVIVIPVKKNAEWWN
MSPEERLKEMEVHTTPTLAYLVNVKRKLYHSTGLDDTDFITYFETDDLTA
FNNLMLSLAQVKENKFHVRWGSPTTLGTIHSPEDVIKALAD
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 chain3q08 Chain A Residue 1000 [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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PDB3q08 Structural features promoting dioxygen production by Dechloromonas aromatica chlorite dismutase.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		L116 N117 Y118 I119 V149 K151 M167 H170 T171 T174 L178 R183 L185 F196 T198 F200 L211 M212 L215
Binding residue
(residue number reindexed from 1)		L109 N110 Y111 I112 V142 K144 M160 H163 T164 T167 L171 R176 L178 F189 T191 F193 L204 M205 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
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3q08, PDBe:3q08, PDBj:3q08
PDBsum3q08
PubMed20386942
UniProtQ47CX0|CLD_DECAR Chlorite dismutase (Gene Name=Daro_2580)

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