Structure of PDB 8gy2 Chain A Binding Site BS01

Receptor Information

>8gy2 Chain A (length=723) Species: 290633 (Gluconobacter oxydans 621H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QEDTGTAITSSDNGGHPGDWLSYGRSYSEQRYSPLDQINTENVGKLKLAW
HYDLDTNRGQEGTPLIVNGVMYATTNWSKMKALDAATGKLLWSYDPKVPG
NIADRGCCDTVSRGAAYWNGKVYFGTFDGRLIALDAKTGKLVWSVYTIPK
EAQLGHQRSYTVDGAPRIAKGKVLIGNGGAEFGARGFVSAFDAETGKLDW
RFFTVPNPENKPDGAASDDILMSKAYPTWGKNGAWKQQGGGGTVWDSLVY
DPVTDLVYLGVGNGSPWNYKFRSEGKGDNLFLGSIVAINPDTGKYVWHFQ
ETPMDEWDYTSVQQIMTLDMPVNGEMRHVIVHAPKNGFFYIIDAKTGKFI
TGKPYTYENWANGLDPVTGRPNYVPDALWTLTGKPWLGIPGELGGHNFAA
MAYSPKTKLVYIPAQQIPLLYDGQKGGFKAYHDAWNLGLDMNKIGLFDDN
DPEHVAAKKDFLKVLKGWTVAWDPEKMAPAFTINHKGPWNGGLLATAGNV
IFQGLANGEFHAYDATNGNDLYSFPAQSAIIAPPVTYTANGKQYVAVEVG
WGGIYPFLYGGVARTSGWTVNHSRVIAFSLDGKDSLPPKNELGFTPVKPV
PTYDEARQKDGYFMYQTFCSACHGDNAISGGVLPDLRWSGAPRGRESFYK
LVGRGALTAYGMDRFDTSMTPEQIEDIRNFIVKRANESYDDEVKARENST
GVPNDQFLNVPQSTADVPTADHP

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 A Residue 801 [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)	D138 F652 C653 C656 H657 L667 P668 L670 S673 V686 Y694 M696 F699
Binding residue (residue number reindexed from 1)	D104 F618 C619 C622 H623 L633 P634 L636 S639 V652 Y660 M662 F665
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.1.5.5: alcohol dehydrogenase (quinone).

Gene Ontology

	Molecular Function
GO:0005509	calcium 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
GO:0030288	outer membrane-bounded periplasmic space

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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	O05542\|ADHA_GLUOX Alcohol dehydrogenase (quinone), dehydrogenase subunit (Gene Name=adhA)

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