Structure of PDB 4j20 Chain B Binding Site BS01

Receptor Information
>4j20 Chain B (length=88) Species: 194439 (Chlorobaculum tepidum TLS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STYDAAAGKATYDASCATCHKTGMMGAPKVGDKAAWAPRIAQGMNTLVSK
SIKGYKGTKGMMPAKGGNAKLTDAQVGNAVAYMVGQSK
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain4j20 Chain B Residue 104 [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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PDB4j20 Structure analysis and characterization of the cytochrome c-554 from thermophilic green sulfur photosynthetic bacterium Chlorobaculum tepidum
Resolution1.3 Å
Binding residue
(original residue number in PDB)		S15 C16 C19 H20 G26 A27 P28 W36 R39 Q42 L47 K50 S51 Y55 G57 K59 G60 M61 M62 P63 K65 G66 M83
Binding residue
(residue number reindexed from 1)		S15 C16 C19 H20 G26 A27 P28 W36 R39 Q42 L47 K50 S51 Y55 G57 K59 G60 M61 M62 P63 K65 G66 M83
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

View graph for
Molecular Function
External links
PDB RCSB:4j20, PDBe:4j20, PDBj:4j20
PDBsum4j20
PubMed24052268
UniProtQ8KG93|C555_CHLTE Cytochrome c-555 (Gene Name=CT0075)

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