Structure of PDB 8gy2 Chain B Binding Site BS04

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 503 [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)	A272 V273 F274 N339 C340 C343 H344 F355 P356 L358 G380 V392 M394 F397 M413 F466
Binding residue (residue number reindexed from 1)	A234 V235 F236 N301 C302 C305 H306 F317 P318 L320 G342 V354 M356 F359 M375 F428
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

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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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