Structure of PDB 3ho9 Chain A Binding Site BS01

Receptor Information
>3ho9 Chain A (length=411) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAG
LVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIG
AAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYG
LRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGG
FGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGA
KIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVN
AHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESI
YSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFG
GTNGSLIFKKI
Ligand information
Ligand IDN3A
InChIInChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1
InChIKeyKCPPASJQWABQQM-XLJNEENLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC32C/C(=C)C(CC2O)CC34)C
OpenEye OEToolkits 1.5.0CC1(C2CC3CC(C2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
OpenEye OEToolkits 1.5.0C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
CACTVS 3.341C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4C[C@@H](O)[C@]3(CC4=C)C=CC1=O
CACTVS 3.341C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4C[CH](O)[C]3(CC4=C)C=CC1=O
FormulaC24 H27 N O7
Name2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid;
Platencin A1
ChEMBL
DrugBank
ZINCZINC000058638808
PDB chain3ho9 Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ho9 Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R206 T270 S271 P272 H303 T307 P308 A309 H340 F398 G399 F400
Binding residue
(residue number reindexed from 1)		R205 T269 S270 P271 H302 T306 P307 A308 H339 F397 G398 F399
Annotation score1
Binding affinityMOAD: ic50=789nM
PDBbind-CN: -logKd/Ki=6.10,IC50=789nM
Enzymatic activity
Catalytic site (original residue number in PDB) A163 H303 E314 K335 H340 F398 F400
Catalytic site (residue number reindexed from 1) A162 H302 E313 K334 H339 F397 F399
Enzyme Commision number 2.3.1.179: beta-ketoacyl-[acyl-carrier-protein] synthase II.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042803 protein homodimerization activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009409 response to cold
GO:0019367 fatty acid elongation, saturated fatty acid
GO:0044281 small molecule metabolic process
GO:1903966 monounsaturated 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:3ho9, PDBe:3ho9, PDBj:3ho9
PDBsum3ho9
PubMed19581087
UniProtP0AAI5|FABF_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 2 (Gene Name=fabF)

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