Structure of PDB 4kmg Chain A Binding Site BS01

Receptor Information
>4kmg Chain A (length=88) Species: 84588 (Parasynechococcus marenigrum WH 8102) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETSGEGAVLFGQHCAGCHVNGGNIIRRGKNLKLATLKRQGLDSTEAIASI
ARKGIGQMSGYGDKLGEGGDQLVAGWILEQAQNAWTQG
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 chain4kmg Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kmg Cytochrome c6B of Synechococcus sp. WH 8102 - Crystal structure and basic properties of novel c6-like family representative.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H13 C14 C17 H18 N23 I25 R26 K29 N30 L31 Q39 I50 G56 Q57 M58 Y61
Binding residue
(residue number reindexed from 1)		H13 C14 C17 H18 N23 I25 R26 K29 N30 L31 Q39 I50 G56 Q57 M58 Y61
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
Cellular Component
GO:0009579 thylakoid
GO:0031979 plasma membrane-derived thylakoid lumen

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4kmg, PDBe:4kmg, PDBj:4kmg
PDBsum4kmg
PubMed24216109
UniProtQ7U624

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