Structure of PDB 8gy2 Chain B Binding Site BS03

Receptor Information

>8gy2 Chain B (length=433) Species: 290633 (Gluconobacter oxydans 621H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADEALIKRGEYVARLSDCIACHTALHGQPYAGGLEIKSPIGTIYSTNITP
DPEHGIGNYTLEDFTKALRKGIRKDGATVYPAMPYPEFARLSDDDIRAMY
AFFMHGVKPVALQNKAPDISWPLSMRWPLGMWRAMFVPSMTPGVDKSISD
PEVARGEYLVNGPGHCGECHTPRGFGMQVKAYGTAGGNAYLAGGAPIDNW
IAPSLRSNSDTGLGRWSEDDIVTFLKSGRIDHSAVFGGMADVVAYSTQHW
SDDDLRATAKYLKSMPAVPEGKNLGQDDGQTTALLNKGGQGNAGAEVYLH
NCAICHMNDGTGVNRMFPPLAGNPVVITDDPTSLANVVAFGGILPPTNSA
PSAVAMPGFKNHLSDQEMADVVNFMRKGWGNNAPGTVSASDIQKLRTTGA
PVSTAGWNVSSKGWMAYMPQPYGEDWTFSPQTH

Ligand information

Ligand ID

HEC

InChI

InChI=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-;

InChIKey

HXQIYSLZKNYNMH-LJNAALQVSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=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 1.5.0	CC=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 3.341	C\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 3.341	CC=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

Formula

C34 H34 Fe N4 O4

Name

HEME C

ChEMBL

DrugBank

ZINC

PDB chain

8gy2 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8gy2 Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases
Resolution	2.5 Å
Binding residue (original residue number in PDB)	C204 C207 H208 I239 A240 P241 L243 W254 F262 F274 M277 P362
Binding residue (residue number reindexed from 1)	C166 C169 H170 I201 A202 P203 L205 W216 F224 F236 M239 P324
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.1.5.5: alcohol dehydrogenase (quinone).

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

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Molecular Function

View graph for
Cellular Component

External links

PDB	RCSB:8gy2, PDBe:8gy2, PDBj:8gy2
PDBsum	8gy2
PubMed
UniProt	Q47945\|ADHB_GLUOX Alcohol dehydrogenase (quinone), cytochrome c subunit (Gene Name=adhB)

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