Structure of PDB 6fu3 Chain B Binding Site BS02

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 402 [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)		C55 C58 H59 Q73 G74 R82 N83 S84 P85 Q96 F97 W98 R101 Q108 P112 E118 M119 E164 R251
Binding residue
(residue number reindexed from 1)		C54 C57 H58 Q72 G73 R81 N82 S83 P84 Q95 F96 W97 R100 Q107 P111 E117 M118 E163 R250
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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