Structure of PDB 7w3l Chain A Binding Site BS02

Receptor Information
>7w3l Chain A (length=647) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLW
LDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIK
PLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFR
KGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVP
KEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEK
HVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEADITAEF
LVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQI
LDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVAL
AEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLG
VLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLF
GHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCL
AILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQ
PITPGPPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGA
Ligand information
Ligand ID8A2
InChIInChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2
InChIKeyJXYLPBJZJRAAJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(CCC=O)c(F)cc1Br
OpenEye OEToolkits 2.0.7c1c(c(cc(c1F)Br)F)CCC=O
FormulaC9 H7 Br F2 O
Name3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
ChEMBL
DrugBank
ZINC
PDB chain7w3l 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7w3l Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Resolution2.51 Å
Binding residue
(original residue number in PDB)		Y761 A809 T810
Binding residue
(residue number reindexed from 1)		Y583 A624 T625
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7w3l, PDBe:7w3l, PDBj:7w3l
PDBsum7w3l
PubMed
UniProtO60341|KDM1A_HUMAN Lysine-specific histone demethylase 1A (Gene Name=KDM1A)

[Back to BioLiP]