Structure of PDB 8jej Chain C Binding Site BS01

Receptor Information
>8jej 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 chain8jej Chain C Residue 501 [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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PDB8jej Essential Insight of Direct Electron Transfer-Type Bioelectrocatalysis by Membrane-Bound d-Fructose Dehydrogenase with Structural Bioelectrochemistry.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R262 V342 C343 C346 H347 Y359 P360 L362 T367 I380 V384 R386 I393 M395 F398 I415
Binding residue
(residue number reindexed from 1)		R223 V303 C304 C307 H308 Y320 P321 L323 T328 I341 V345 R347 I354 M356 F359 I376
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0020037 heme binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8jej, PDBe:8jej, PDBj:8jej
PDBsum8jej
PubMed
UniProtM1V1V5|FDHC_GLUJA Fructose dehydrogenase cytochrome subunit (Gene Name=fdhC)

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