Structure of PDB 8eyk Chain F Binding Site BS01

Receptor Information
>8eyk Chain F (length=1070) 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
EQQVPILEKFCFTPHTEGLLDSPALKACLDTAVENMPSLKMKVVEHLYSR
IPGLLSPHPLLQLSYTLLVCNPASALSNMVAALREGGFLLLHTLDAWESL
FSRVSLRLVGLKKLFLCRRPTPQDSPIFLPVDDTSFRWVESLKGILADED
SSRPVWLKAINCATSGVVGLVNCLRREPGGNRLRCVLLSNLSSTSHVPEV
DPGSAELQKVLQGDLVMNVYRDGAWGAFRHFLLEEDKPEEPTAHAFVSTL
TRGDLSSIRWVCSSLRHAQPTCPGAQLCTVYYASLNFRDIMLATGKLSPD
AIPGKWTSQDSLLGMEFSGRDASGKRVMGLVPAKGLATSVLLSPDFLWDV
PSNWTLEEAASVPVVYSTAYYALVVRGRVRPGETLLIHSGSGGVGQAAIA
IALSLGCRVFTTVGSAEKRAYLQARFPQLDSTSFANSRDTSFEQHVLWHT
GGKGVDLVLNSLAEEKLQASVRCLATHGRFLEIGKFDLSQNHPLGMAIFL
KNVTFHGVLLDAFFNEADWREVWALVQAGIRDGVVRPLKCTVFHGAQVED
AFRYMAQGKHIGKVVVQVLAEEPEAVLKKLMSAISKTFCPAHKSYIIAGG
LGGFGLELAQWLIQRGVQKLVLTSRSGIRTGYQAKQVRRWRRQGVQVQVS
TSNISSLEGARGLIAEAAQLGPVGGVFNLAVVLRDGLLENQTPEFFQDVC
KPKYSGTLNLDRVTREACPELDYFVVFSSVSCGRGNAGQSNYGFANSAME
RICEKRRHEGLPGLAVQWGAIGDVGILVETMSTNDTIVSGTLPQRMASCL
EVLDLFLNQPHMVLSSFVLA
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 F Residue 2601 [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)		P1264 L1975 S2021 S2023 R2026 G2027 N2028 Q2031 L2069 S2081 T2083
Binding residue
(residue number reindexed from 1)		P309 L933 S979 S981 R984 G985 N986 Q989 L1027 S1039 T1041
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

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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