Structure of PDB 8eyk Chain E Binding Site BS02

Receptor Information
>8eyk Chain E (length=966) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAAIYNIDTSSESPDHYLVDHTLDGRVLFPATGYLSIVWKTLARALGLGV
EQLPVVFEDVVLHQATILPKTGTVSLEVRLLEASRAFEVSENGNLVVSGK
VYQWDDPDPRLFDHPESPTPNPTEPLFLAQAEVYKELRLRGYDYGPHFQG
ILEASLEGDSGRLLWKDNWVSFMDTMLQMSILGSAKHGLYLPTRVTAIHI
DPATHRQKLYTLQDKAQVADVVVSRWLRVTVAGGVHISGLHTESAPRRQQ
EQQVPILEKFCFTPHDSPIFLPVDDTSFRWVESLKGILADEDSSRPVWLK
AINCATSGVVGLVNCLRREPGGNRLRCVLLSNLSSTSHVPEVDPGSAELQ
KVLQGDLVMNVYRDGAWGAFRHFLLEEDKPEEPTAHAFVSTLTRGDLSSI
RWVCSSLRHAQPTCPGAQLCTVYYASLNFRDIMLATGKLSPDAIPGKWTS
QDSLLGMEFSGRDASGKRVMGLVPAKGLATSVLLSPDFLWDVPSNWTLEE
AASVPVVYSTAYYALVVRGRVRPGETLLIHSGSGGVGQAAIAIALSLGCR
VFTTVGSAEKRAYLQARFPQLDSTSFANSRDTSFEQHVLWHTGGKGVDLV
LNSLAEEKLQASVRCLATHGRFLEIGKFDLSQNHPLGMAIFLKNVTFHGV
LLDAFFNESSADWREVWALVQAGIRDGVVRPLKCTVFHGAQVEDAFRYMA
QGKHIGKVVVQVLAEEPEAVLKGAKPKLMSAISKTFCPAHKSYIIAGGLG
GFGLELAQWLIQRGVQKLVLTSRSGIRTGYQAKQVRRWRRQGVQVQVSTS
NISSLEGARGLIAEAAQLGPVGGVFNLAVVLRDGLLENQTPEFFQDVCKP
KYSGTLNLDRVTREACPELDYFVVFSSVSCGRGNAGQSNYGFANSAMERI
CEKRRHEGLPGLAVQWGAIGDVGILVETMSDTIVSGTLPQRMASCLEVLD
LFLNQPHMVLSSFVLA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain8eyk Chain E Residue 2602 [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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PDB8eyk Atomic model for core modifying region of human fatty acid synthase in complex with Denifanstat.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F1573 T1654 S1675 S1677 G1678 G1679 V1680 G1700 K1704 S1723 R1724 I1769 V1794 L1795 L1796 A1844 Q1845 G1846
Binding residue
(residue number reindexed from 1)		F429 T510 S531 S533 G534 G535 V536 G556 K560 S579 R580 I625 V650 L651 L652 A700 Q701 G702
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
2.3.1.38: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.85: fatty-acid synthase system.
3.1.2.14: oleoyl-[acyl-carrier-protein] hydrolase.
4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8eyk, PDBe:8eyk, PDBj:8eyk
PDBsum8eyk
PubMed37308485
UniProtP49327|FAS_HUMAN Fatty acid synthase (Gene Name=FASN)

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