Structure of PDB 8k6j Chain C Binding Site BS03

Receptor Information
>8k6j Chain C (length=413) Species: 376620 (Gluconobacter japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISRGHYLAIAADCAACHTNGRDGQFLAGGYAISSPMGNIYSTNITPSKTH
GIGNYTLEQFSKALRHGIRADGAQLYPAMPYDAYNRLTDEDVKSLYAYIM
TEVKPVDAPSPKTQLPFPFSIRASLGIWKIAARIEGKPYVFDHTHNDDWN
RGRYLVDELAHCGECHTPRNFLLAPNQSAYLAGADIGSWRAPNITNAPQS
GIGSWSDQDLFQYLKTGKTAHARAAGPMAEAIEHSLQYLPDADISAIVTY
LRSVPAKAESGQTVANFEHAGRPSSYSVANANSRRSNSTLTKTTDGAALY
EAVCASCHQSDGKGSKDGYYPSLVGNTTTGQLNPNDLIASILYGVDRTTD
NHEILMPAFGPDSLVQPLTDEQIATIADYVLSHFGNAQATVSADAVKQVR
AGGKQVPLAKLAS
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 chain8k6j Chain C Residue 503 [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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PDB8k6j Structural and electrochemical elucidation of biocatalytic mechanisms in direct electron transfer-type D-fructose dehydrogenase.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		C52 C55 H56 I71 S80 T81 I83 F99 L103 R108 L114 Y115 M118 R161
Binding residue
(residue number reindexed from 1)		C13 C16 H17 I32 S41 T42 I44 F60 L64 R69 L75 Y76 M79 R122
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8k6j, PDBe:8k6j, PDBj:8k6j
PDBsum8k6j
PubMed
UniProtM1V1V5|FDHC_GLUJA Fructose dehydrogenase cytochrome subunit (Gene Name=fdhC)

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