Structure of PDB 8ps1 Chain A Binding Site BS01

Receptor Information
>8ps1 Chain A (length=1584) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPEVEQELAHILLTELLAYQFASPVRWIETQDVFLKDFNTERVVEIGPS
PTLAGMAQRTLKNKYESYDAALSLHREILCYSKDAKEIYYTPDPLEEITK
DHKVLARQQLQVLARYLKMDLDNGERKFLKEKDTVAELQAQLDYLNAELG
EFFVNGVATSFSRKKARTFDSSWNWAKQSLLSLYFEIIHGVLKNVDREVV
SEAINIMNRSNDALIKFMEYHISNTDETKGENYQLVKTLGEQLIENCKQV
LDVDPVYKDVAKPTGPKTAIDKNGNITYSEEPREKVRKLSQYVQEMALGG
PITKESEDALDKDSTKEVASLPNKSTISKTVSSTIPRETIPFLHLRKKTP
AGDWKYDRQLSSLFLDGLEKAAFNGVTFKDKYVLITGAGKGSIGAEVLQG
LLQGGAKVVVTTSRFSKQVTDYYQSIYAKYGAKGSTLIVVPFNQGSKQDV
EALIEFIYDTEKNGGLGWDLDAIIPFAAIPEQGIELEHIDSKSEFAHRIM
LTNILRMMGCVKKQKSARGIETRPAQVILPMSPNHGTFGGDGMYSESKLS
LETLFNRWHSESWANQLTVCGAIIGWTRGTGLMSANNIIAEGIEKMGVRT
FSQKEMAFNLLGLLTPEVVELCQKSPVMADLNGGLQFVPELKEFTAKLRK
ELVETSEVRKAVSIETALEHKVVNGNSADAAYAQVEIQPRANIQLDFPEL
KPYKQVKQIAPAELEGLLDLERVIVVTGFAEVGPWGSARTRWEMEAFGEF
SLEGCVEMAWIMGFISYHNGNLKGRPYTGWVDSKTKEPVDDKDVKAKYET
SILEHSGIRLIEPELFNGYNPEKKEMIQEVIVEEDLEPFEASKETAEQFK
HQHGDKVDIFEIPETGEYSVKLLKGATLYIPKALRFDRLVAGQIPTGWNA
KTYGISDDIISQVDPITLFVLVSVVEAFIASGITDPYEMYKYVHVSEVGN
CSGSGMGGVSALRGMFKDRFKDEPVQNDILQESFINTMSAWVNMLLISSS
GPIKTPVGACATSVESVDIGVETILSGKARICIVGGYDDFQEEGSFEFGN
MKATSNTLEEFEHGRTPAEMSRPATTTRNGFMEAQGAGIQIIMQADLALK
MGVPIYGIVAMAATATDKIGRSVPAPGKGILTTAREHHSSVKYASPNLNM
KYRKRQLVTREAQIKDWVENELEALKLEAEEIPSEDQNEFLLERTREIHN
EAESQLRAAQQQWGNDFYKRDPRIAPLRGALATYGLTIDDLGVASFHGTS
TKANDKNESATINEMMKHLGRSEGNPVIGVFQKFLTGHPKGAAGAWMMNG
ALQILNSGIIPGNRNADNVDKILEQFEYVLYPSKTLKTDGVRAVSITSFG
FGQKGGQAIVVHPDYLYGAITEDRYNEYVAKVSAREKSAYKFFHNGMIYN
KLFVSKEHAPYTDELEEDVYLDPLARVSKDKKSGSLTFNSKNIQSKDSYI
NANTIETAKMIENMTKEKVSNGGVGVDVELITSINVENDTFIERNFTPQE
IEYCSAQPSVQSSFAGTWSAKEAVFKSLGVALKDIEIVRVNKNAPAVELH
GNAKKAAEEAGVTDVKVSISHDDLQAVAVAVSTK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8ps1 Chain A Residue 1901 [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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PDB8ps1 Reconstruction of a fatty acid synthesis cycle from acyl carrier protein and cofactor structural snapshots.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G682 S687 T707 S708 N738 Q739 F771 A772 A773 I774 P825 Y839 K843 I869 T872 T875 G876 L877 M878
Binding residue
(residue number reindexed from 1)		G387 S392 T412 S413 N443 Q444 F476 A477 A478 I479 P530 Y544 K548 I574 T577 T580 G581 L582 M583
Annotation score4
Enzymatic activity
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:8ps1, PDBe:8ps1, PDBj:8ps1
PDBsum8ps1
PubMed37949058
UniProtP19097|FAS2_YEAST Fatty acid synthase subunit alpha (Gene Name=FAS2)

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