Structure of PDB 8ym7 Chain A Binding Site BS02

Receptor Information
>8ym7 Chain A (length=660) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWL
DNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKP
LPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRK
GNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPK
EKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKH
VKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPR
DITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLS
SRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYS
CVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVL
CTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWD
PSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDV
IVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGND
YDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREA
GRIADQFLGA
Ligand information
Ligand IDA1LZJ
InChIInChI=1S/C26H23FN6/c1-16-2-4-17(5-3-16)22-23(18-6-7-19(15-28)21(27)14-18)32-26(25-24(22)30-10-11-31-25)33-12-8-20(29)9-13-33/h2-7,10-11,14,20H,8-9,12-13,29H2,1H3
InChIKeyBISBXLFNGMDQKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)c5ccc(C#N)c(F)c5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c3c(c(nc2c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3
FormulaC26 H23 F N6
Name4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8ym7 Chain A Residue 902 [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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PDB8ym7 Discovery of Novel LSD1 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease
Resolution2.83 Å
Binding residue
(original residue number in PDB)		M332 V333 F538 A539 D555 H564 K661 W695
Binding residue
(residue number reindexed from 1)		M160 V161 F366 A367 D383 H392 K489 W523
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.99.66: [histone-H3]-N(6),N(6)-dimethyl-L-lysine(4) FAD-dependent demethylase.
External links
PDB RCSB:8ym7, PDBe:8ym7, PDBj:8ym7
PDBsum8ym7
PubMed
UniProtO60341|KDM1A_HUMAN Lysine-specific histone demethylase 1A (Gene Name=KDM1A)

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