Structure of PDB 5c2i Chain B Binding Site BS01

Receptor Information
>5c2i Chain B (length=460) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALTEKDLKNLPEDGIDSENPGKYRNLLNDLQGNILKGHGRDHSVHLFLQF
KPEQVEVVKQWIQSFAQTYITSAKKQADEAFKYRQKGVSGDVFANFFLSR
HGYEYLEIEPFQIPGDKPFRMGMKNEEIRSSLGDPKIATWELGFQSEIHA
LVLIADDDIVDLLQIVNQITQKLRQIAEIVHREDGFILRNQAGQIIEHFG
FVHGVSQPLFMKRDVVRERVNNCDFDKWDPKAPLDSILVEDPNGNTKDSY
GSYLVYRKLEQNVKAFREDQRKLAQKLNIQENLAGALIVGRFADGTPVTL
SDIPTYAVTPTNNFNYDGDLAATKCPFHSHTRKTNPRGDTARDEAFKEER
GHRITRRAVSYGENNPSKEPVSGSGLLFLCFQSNIENQFNFMQSRWANPQ
NFVQVNTGPDPLIGQPSGTQKWPKKWGEPETEEYNFQLWINMKGGEYFFA
PSISFLKTLA
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 chain5c2i Chain B Residue 501 [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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PDB5c2i Anabaena sp. DyP-type peroxidase is a tetramer consisting of two asymmetric dimers.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		E198 V203 H204 G205 V206 S207 Q262 R292 H331 T335 N336 R365 L385 F387 F398 M401 Q402 L421 I422 I449
Binding residue
(residue number reindexed from 1)		E197 V202 H203 G204 V205 S206 Q261 R291 H330 T334 N335 R356 L376 F378 F389 M392 Q393 L412 I413 I440
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5c2i, PDBe:5c2i, PDBj:5c2i
PDBsum5c2i
PubMed26492416
UniProtQ8YWM0

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