Structure of PDB 7vqt Chain A Binding Site BS01

Receptor Information
>7vqt 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 ID7UW
InChIInChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2
InChIKeyYHBJEWHSFVXYAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
OpenEye OEToolkits 2.0.7c1cnc(cc1COc2c(cc(cc2F)F)CCC=O)F
FormulaC15 H12 F3 N O2
Name3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
ChEMBL
DrugBank
ZINC
PDB chain7vqt Chain A Residue 906 [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]
PDB7vqt Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		M332 V333 F538 K661 W695 Y761
Binding residue
(residue number reindexed from 1)		M161 V162 F360 K483 W517 Y583
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:7vqt, PDBe:7vqt, PDBj:7vqt
PDBsum7vqt
PubMed35586426
UniProtO60341|KDM1A_HUMAN Lysine-specific histone demethylase 1A (Gene Name=KDM1A)

[Back to BioLiP]