Structure of PDB 3mqd Chain A Binding Site BS01

Receptor Information
>3mqd 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 ID3MQ
InChIInChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
InChIKeyHUAGDHXVPCSWLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCc1cc(on1)c2sccc2
OpenEye OEToolkits 1.7.0c1cc(sc1)c2cc(no2)CO
ACDLabs 12.01n2oc(c1sccc1)cc2CO
FormulaC8 H7 N O2 S
Name(5-thiophen-2-ylisoxazol-3-yl)methanol
ChEMBLCHEMBL1230155
DrugBank
ZINCZINC000002506138
PDB chain3mqd Chain A Residue 499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mqd 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 C161 L195 F199 L335
Binding residue
(residue number reindexed from 1)		G105 G106 A160 C161 L195 F199 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:3mqd, PDBe:3mqd, PDBj:3mqd
PDBsum3mqd
PubMed31237717
UniProtQ2YQQ9

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