Structure of PDB 4jv3 Chain A Binding Site BS01

Receptor Information
>4jv3 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 IDN32
InChIInChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1
InChIKeyDWUHGPPFFABTIY-RLWZQHMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
CACTVS 3.370C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4CC[C]3(CC4=C)C=CC1=O
ACDLabs 12.01O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C
CACTVS 3.370C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4CC[C@]3(CC4=C)C=CC1=O
OpenEye OEToolkits 1.7.6C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
FormulaC24 H27 N O6
Name2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid;
Platencin
ChEMBLCHEMBL1092943
DrugBank
ZINCZINC000029050858
PDB chain4jv3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jv3 Structural characterization of beta-ketoacyl ACP synthase I bound to platencin and fragment screening molecules at two substrate binding sites.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		X161 V268 A269 P270 H296 T298 T300 P301 A302 H333 F391 G392 F393
Binding residue
(residue number reindexed from 1)		X161 V268 A269 P270 H296 T298 T300 P301 A302 H333 F391 G392 F393
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:4jv3, PDBe:4jv3, PDBj:4jv3
PDBsum4jv3
PubMed31237717
UniProtQ2YQQ9

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