Structure of PDB 3hmj Chain B Binding Site BS01

Receptor Information
>3hmj Chain B (length=1750) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPEVEQELAHILLTELLAYQFASPVRWIETQDVFLKDFNTERVVEIGPS
PTLAGMAQRTLKNKYESYDAALSLHREILCYSKDAKEIYYTPDPIADEPV
KASLLLHVLVAHKLKKSLDSIPMSKTIKDLVGGKSTVQNEILGDLGKEFG
TTPEKPEETPLEELAETFQDTFSGALGKQSSSLLSRLISSKMPGGFTITV
ARKYLQTRWGLPSGRQDGVLLVALSNEPAARLGSEADAKAFLDSMAQKYA
SIVGVDLLEEITKDHKVLARQQLQVLARYLKMDLDNGERKFLKEKDTVAE
LQAQLDYLNAELGEFFVNGVATSFSRKKARTFDSSWNWAKQSLLSLYFEI
IHGVLKNVDREVVSEAINIMNRSNDALIKFMEYHISNTDETKGENYQLVK
TLGEQLIENCKQVLDVDPVYKDVAKPTGPKTAIDKNGNITYSEEPREKVR
KLSQYVQEMALGGPITKESQMDVEDALDKDSTKEVASLPNKSTISKTVSS
TIPRETIPFLHLRKKTPAGDWKYDRQLSSLFLDGLEKAAFNGVTFKDKYV
LITGAGKGSIGAEVLQGLLQGGAKVVVTTSRFSKQVTDYYQSIYAKYGAK
GSTLIVVPFNQGSKQDVEALIEFIYDTEKNGGLGWDLDAIIPFAAIPEQG
IELEHIDSKSEFAHRIMLTNILRMMGCVKKQKSARGIETRPAQVILPMSP
NHGTFGGDGMYSESKLSLETLFNRWHSESWANQLTVCGAIIGWTRGTNNI
IAEGIEKMGVRTFSQKEMAFNLLGLLTPEVVELCQKSPVMADLNGGLQFV
PELKEFTAKLRKELVETSEVRKAVSIETALEHKVVNGNSADAAYAQVEIQ
PRANIQLDFPELKPYKQVKQIAPAELEGLLDLERVIVVTGFAEVGPWGSA
RTRWEMEAFGEFSLEGCVEMAWIMGFISYHNGNLKGRPYTGWVDSKTKEP
VDDKDVKAKYETSILEHSGIRLIEPELFNGYNPEKKEMIQEVIVEEDLEP
FEASKETAEQFKHQHGDKVDIFEIPETGEYSVKLLKGATLYIPKALRFDR
LVAGQIPTGWNAKTYGISDDIISQVDPITLFVLVSVVEAFIASGITDPYE
MYKYVHVSEVGNCSGSGMGGVSALRGMFKDRFKDEPVQNDILQESFINTM
SAWVNMLLISSSGPIKTPVGACATSVESVDIGVETILSGKARICIVGGYD
DFQEEGSFEFGNMKATSNTLEEFEHGRTPAEMSRPATTTRNGFMEAQGAG
IQIIMQADLALKMGVPIYGIVAMAATATDKIGRSVPAPGKGILTTAREHH
SSVKYASPNLNMKYRKRQLVTREAQIKDWVENELEALKLEAEEIPSEDQN
EFLLERTREIHNEAESQLRAAQQQWGNDFYKRDPRIAPLRGALATYGLTI
DDLGVASFHGTSTKANDKNESATINEMMKHLGRSEGNPVIGVFQKFLTGH
PKGAAGAWMMNGALQILNSGIIPGNRNADNVDKILEQFEYVLYPSKTLKT
DGVRAVSITSFGFGQKGGQAIVVHPDYLYGAITEDRYNEYVAKVSAREKS
AYKFFHNGMIYNKLFVSKEHAPYTDELEEDVYLDPLARVSKDKKSGSLTF
NSKNIQSKDSYINTIETAKMIENMTKEKVSNGVGVDVELITSINVENDTF
IERNFTPQEIEYCSAQPSVQSSFAGTWSAKEAVFKSLGVKSLGGGAALKD
IEIVRVNKNAPAVELHGNAKKAAEEAGVTDVKVSISHDDLQAVAVAVSTK
Ligand information
Ligand IDCER
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1
InChIKeyQEPYZBPOTYDXNA-FECJWDPASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC=CCC=CCCC(=O)[CH](O)CC(N)=O
CACTVS 3.341C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
OpenEye OEToolkits 1.5.0C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
OpenEye OEToolkits 1.5.0CC=CCC=CCCC(=O)C(CC(=O)N)O
ACDLabs 10.04O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
FormulaC12 H19 N O3
Name(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
CERULENIN
ChEMBL
DrugBank
ZINCZINC000003872002
PDB chain3hmj Chain B Residue 2748 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hmj Multimeric options for the auto-activation of the Saccharomyces cerevisiae FAS type I megasynthase
Resolution4.0 Å
Binding residue
(original residue number in PDB)		A1304 C1305 F1343 H1583 K1585 F1646
Binding residue
(residue number reindexed from 1)		A1171 C1172 F1210 H1450 K1452 F1513
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C1305 H1542 E1553 K1578 H1583 F1644 F1646
Catalytic site (residue number reindexed from 1) C1172 H1409 E1420 K1445 H1450 F1511 F1513
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.86: fatty-acyl-CoA synthase system.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004312 fatty acid synthase activity
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005515 protein binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0042759 long-chain fatty acid biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005835 fatty acid synthase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hmj, PDBe:3hmj, PDBj:3hmj
PDBsum3hmj
PubMed19679086
UniProtP19097|FAS2_YEAST Fatty acid synthase subunit alpha (Gene Name=FAS2)

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