Structure of PDB 8inl Chain A Binding Site BS01

Receptor Information
>8inl Chain A (length=648) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQL
WLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRI
KPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATF
RKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAV
PKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQE
KHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEADITAE
FLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQ
ILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVA
LAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPL
GVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNL
FGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRC
LAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMA
QPITPGPPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGA
Ligand information
Ligand IDDJ0
InChIInChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
InChIKeySMGWBKIRLMNBMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O
CACTVS 3.385Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
FormulaC16 H14 F2 O2
Name3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
ChEMBL
DrugBank
ZINC
PDB chain8inl Chain A Residue 907 [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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PDB8inl LSD1 in complex with S2172
Resolution2.62 Å
Binding residue
(original residue number in PDB)		F538 A539 Y761 A809 T810
Binding residue
(residue number reindexed from 1)		F361 A362 Y584 A625 T626
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.99.66: [histone-H3]-N(6),N(6)-dimethyl-L-lysine(4) FAD-dependent demethylase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8inl, PDBe:8inl, PDBj:8inl
PDBsum8inl
PubMed
UniProtO60341|KDM1A_HUMAN Lysine-specific histone demethylase 1A (Gene Name=KDM1A)

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