Structure of PDB 1ctm Chain A Binding Site BS01

Receptor Information
>1ctm Chain A (length=250) Species: 3711 (Brassica rapa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPIFAQQNYENPREATGRIVCANCHLASKPVDIEVPQAVLPDTVFEAVVK
IPYDMQLKQVLANGKKGALNVGAVLILPEGFELAPPDRISPEMKEKIGNL
SFQNYRPNKKNILVIGPVPGQKYSEITFPILAPDPATNKDVHFLKYPIYV
GGNRGRGQIYPDGSKSNNTVYNATAGGIISKILRKEKGGYEITIVDASNE
RQVIDIIPRGLELLVSEGESIKLDQPLTSNPNVGGFGQGDAEIVLQDPLR
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1ctm Chain A Residue 253 [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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PDB1ctm Crystal structure of chloroplast cytochrome f reveals a novel cytochrome fold and unexpected heme ligation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y1 P2 F4 C21 C24 H25 Q59 N70 V71 G72 N153 G155 R156 G157 I159 Y160 P161
Binding residue
(residue number reindexed from 1)		Y1 P2 F4 C21 C24 H25 Q59 N70 V71 G72 N153 G155 R156 G157 I159 Y160 P161
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
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0042651 thylakoid membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ctm, PDBe:1ctm, PDBj:1ctm
PDBsum1ctm
PubMed8081747
UniProtP36438|CYF_BRARR Cytochrome f (Gene Name=petA)

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