Structure of PDB 2e76 Chain C Binding Site BS02

Receptor Information
>2e76 Chain C (length=288) Species: 83541 (Mastigocladus laminosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPFWAQQTYPPTPREPTGRIVCANCHLAAKPAEVEVPQSVLPDTVFKAVV
KIPYDTKLQQVAADGSKVGLNVGAVLMLPEGFKIAPEERIPEELKKEVGD
VYFQPYKEGQDNVLLVGPLPGEQYQEIVFPVLSPNPTTDKNIHFGKYAIH
LGANRGRGQIYPTGEKSNNNVFTASATGTITKIAKEEDEYGNVKYQVSIQ
TDSGKTVVDTIPAGPELIVSEGQAVKAGEALTNNPNVGGFGQDDTEIVLQ
DPNRVKWMIAFICLVMLAQLMLILKKKQVEKVQAAEMN
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 chain2e76 Chain C 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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PDB2e76 Structure of the Cytochrome b(6)f Complex: Quinone Analogue Inhibitors as Ligands of Heme c(n)
Resolution3.41 Å
Binding residue
(original residue number in PDB)		Y1 P2 W4 C22 C25 H26 Q60 L70 N71 G73 A74 N154 G156 R157 G158 I160 Y161
Binding residue
(residue number reindexed from 1)		Y1 P2 W4 C22 C25 H26 Q60 L70 N71 G73 A74 N154 G156 R157 G158 I160 Y161
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2e76, PDBe:2e76, PDBj:2e76
PDBsum2e76
PubMed17498743
UniProtP83793|CYF_MASLA Cytochrome f (Gene Name=petA)

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