Structure of PDB 3u0f Chain A Binding Site BS01

Receptor Information
>3u0f Chain A (length=407) Species: 359391 (Brucella abortus 2308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRRVVVTGMGIVSSIGSNTEEVTASLREAKSGISRAEEYAELGFRCQVHG
APDIDIESLVDRRAMRFHGRGTAWNHIAMDQAIADAGLTEEEVSNERTGI
IMGSGGPSTRTIVDSADITREKGPKRVGPFAVPKAMSSTASATLATFFKI
KGINYSISSACATSNHCIGNAYEMIQYGKQDRMFAGGCEDLDWTLSVLFD
AMGAMSSKYNDTPSTASRAYDKNRDGFVIAGGAGVLVLEDLETALARGAK
IYGEIVGYGATSDGYDMVAPSGEGAIRCMKMALSTVTSKIDYINPHATST
PAGDAPEIEAIRQIFGAGDVCPPIAATKSLTGHSLGATGVQEAIYSLLMM
QNNFICESAHIEELDPAFADMPIVRKRIDNVQLNTVLSNSFGFGGTNATL
VFQRYQG
Ligand information
Ligand ID07L
InChIInChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChIKeyORHBXUUXSCNDEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2c(cc1O)OC(=O)C=C2
ACDLabs 12.01O=C2Oc1cc(O)ccc1C=C2
CACTVS 3.370Oc1ccc2C=CC(=O)Oc2c1
FormulaC9 H6 O3
Name7-hydroxy-2H-chromen-2-one;
7-hydroxycoumarin
ChEMBLCHEMBL51628
DrugBank
ZINCZINC000000058111
PDB chain3u0f Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u0f Structural characterization of beta-ketoacyl ACP synthase I bound to platencin and fragment screening molecules at two substrate binding sites.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		G105 G106 A160 L195 L335
Binding residue
(residue number reindexed from 1)		G105 G106 A160 L195 L335
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C161 H296 E307 K328 H333 F391 F393
Catalytic site (residue number reindexed from 1) C161 H296 E307 K328 H333 F391 F393
Enzyme Commision number 2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3u0f, PDBe:3u0f, PDBj:3u0f
PDBsum3u0f
PubMed31237717
UniProtQ2YQQ9

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