Structure of PDB 6fu3 Chain B Binding Site BS03

Receptor Information
>6fu3 Chain B (length=324) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEDQDLLKRAQGVFQPLPTVEEMQKIRPFTEEQVKLGHQLWYEPRLSKGN
TVSCNSCHNLASAGVDNMPTSQGHKGQFGGRNSPTALNAALLGSQFWDGR
AADVEEQAGGPLVNPVEMANDSQEAAAAKIAKVPEYQEMFKKAFPEDGAV
SFKNITTALGAFERTLLTPTKWDEYLKGNVNALSEQERKGVRAFMDNGCI
ACHNGVNLGGTTFQKFGLVQGPYWKFIEDPKRDKGRADVTKKTEDEFFFR
VPGLRNVAKTYPYFHNGSVWELDKAVTIMGKAQLGKDIPKEDVDNIVVFL
NALSGNVSESARTMPELPLTAPME
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 chain6fu3 Chain B Residue 403 [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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PDB6fu3 Structure of the mixed-valence, active form, of cytochrome c peroxidase from obligate human pathogenic bacterium Neisseria gonorrhoeae
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W98 C200 C203 H204 Q215 F217 F250 P253 L255 F265 H266 M280 Q284 L285
Binding residue
(residue number reindexed from 1)		W97 C199 C202 H203 Q214 F216 F249 P252 L254 F264 H265 M279 Q283 L284
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6fu3, PDBe:6fu3, PDBj:6fu3
PDBsum6fu3
PubMed
UniProtQ5F5Z9

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