Structure of PDB 3qpi Chain B Binding Site BS01

Receptor Information
>3qpi Chain B (length=171) Species: 323098 (Nitrobacter winogradskyi Nb-255) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTVFTGGDSGAWSILSVAPVIGESLMAASHLAIAPSLSPWQLRGVASHAR
YVERAEKIALTSVQAGLGRNEATRAALIPIRKSAAWWEMTQDERRAIFED
KSHHIAASLKYLPAIARQLYHCRDIGEPFDFLTWFEYAPEHATMFEDLVG
VLRATEEWTYVEREVDIRLAR
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 chain3qpi Chain B Residue 1001 [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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PDB3qpi Unexpected diversity of chlorite dismutases: a catalytically efficient dimeric enzyme from Nitrobacter winogradskyi.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A59 R60 Y61 V62 L70 I90 K92 F108 H114 I115 S118 L122 R127 F141 T143 F145 L158 L162 W168
Binding residue
(residue number reindexed from 1)		A49 R50 Y51 V52 L60 I80 K82 F98 H104 I105 S108 L112 R117 F131 T133 F135 L148 L152 W158
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

View graph for
Molecular Function
External links
PDB RCSB:3qpi, PDBe:3qpi, PDBj:3qpi
PDBsum3qpi
PubMed21441524
UniProtQ3SPU6

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