Structure of PDB 8eyk Chain E Binding Site BS01

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 IDX5O
InChIInChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
InChIKeyBBGOSBDSLYHMRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
ACDLabs 12.01O=C(c1cc(c2nnc(C)[NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)cc1
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5
FormulaC27 H29 N5 O
Namedenifanstat;
4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
ChEMBLCHEMBL3661754
DrugBankDB17576
ZINCZINC000150188638
PDB chain8eyk Chain E Residue 2601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D1977 V2022 S2023 R2026 G2027 N2028 Q2031 Y2034 I2068 L2069 T2072 S2081 T2083
Binding residue
(residue number reindexed from 1)		D833 V878 S879 R882 G883 N884 Q887 Y890 I924 L925 T928 S935 T937
Annotation score1
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

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Molecular Function
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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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