Structure of PDB 3u0e Chain A Binding Site BS01

Receptor Information
>3u0e 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 ID07K
InChIInChI=1S/C10H10N2/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3,(H2,11,12)
InChIKeyTVZPXEZTWRAIID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1ccc(c2cccc(c12)C)N
OpenEye OEToolkits 1.7.2Cc1cccc2c1nccc2N
CACTVS 3.370Cc1cccc2c(N)ccnc12
FormulaC10 H10 N2
Name8-methylquinolin-4-amine
ChEMBL
DrugBank
ZINCZINC000012462993
PDB chain3u0e Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u0e Structural characterization of beta-ketoacyl ACP synthase I bound to platencin and fragment screening molecules at two substrate binding sites.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V286 S288 I314
Binding residue
(residue number reindexed from 1)		V286 S288 I314
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:3u0e, PDBe:3u0e, PDBj:3u0e
PDBsum3u0e
PubMed31237717
UniProtQ2YQQ9

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