Structure of PDB 8cn7 Chain B Binding Site BS01

Receptor Information
>8cn7 Chain B (length=412) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFG
GSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERI
GVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHL
GLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLG
GFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARG
ARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYI
NAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEA
IFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFG
GTNGTLVFRRFA
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 chain8cn7 Chain B Residue 514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cn7 New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q164 T271 A272 P273 H304 T306 T308 P309 H341 F398 G399 F400
Binding residue
(residue number reindexed from 1)		Q163 T270 A271 P272 H303 T305 T307 P308 H340 F397 G398 F399
Annotation score1
Enzymatic activity
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:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0046872 metal ion binding
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:8cn7, PDBe:8cn7, PDBj:8cn7
PDBsum8cn7
PubMed
UniProtG3XDA2

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