Structure of PDB 3i3o Chain D Binding Site BS01

Receptor Information

>3i3o Chain D (length=283) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NFVTMPAQHQNKQPGIESLMNPLPQFEDPNYKGSEKLKGKNVLITGGDSG
IGRAVSIAFAKEGANIAIAYLDEEGDANETKQYVEKEGVKCVLLPGDLSD
EQHCKDIVQETVRQLGSLNILVNNVAQQYPQQGLEYITAEQLEKTFRINI
FSYFHVTKAALSHLKQGDVIINTASIVAYEGNETLIDYSATKGAIVAFTR
SLSQSLVQKGIRVNGVAPGPIWTPLIPSSFDEKKVSQFGSNVPMQRPGQP
YELAPAYVYLASSDSSYVTGQMIHVNGGVIVNG

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

3i3o Chain D Residue 302 [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	3i3o 2.06 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD-acetone
Resolution	2.06 Å
Binding residue (original residue number in PDB)	D53 S54 E78
Binding residue (residue number reindexed from 1)	D48 S49 E73
Annotation score	4

Enzymatic activity

Catalytic site (original residue number in PDB)	G55 S180 L190 Y193 K197 K238
Catalytic site (residue number reindexed from 1)	G50 S175 L185 Y188 K192 K233
Enzyme Commision number	?

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity
GO:0016614	oxidoreductase activity, acting on CH-OH group of donors
GO:0046872	metal ion binding

View graph for
Molecular Function

External links

PDB	RCSB:3i3o, PDBe:3i3o, PDBj:3i3o
PDBsum	3i3o
PubMed
UniProt	A0A6L8PL20

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