Structure of PDB 6kgr Chain A Binding Site BS01

Receptor Information
>6kgr Chain A (length=651) 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
HVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVRDI
TAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSR
DRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCV
PVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCT
LPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPS
VNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIV
GRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYD
LMAQPITPGPPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLG
A
Ligand information
Ligand IDDJC
InChIInChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2
InChIKeyXUJWNTWFPWMSEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F
FormulaC16 H12 F4 O
Name3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
ChEMBL
DrugBank
ZINC
PDB chain6kgr Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kgr Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		T335 E559 H564 Y761
Binding residue
(residue number reindexed from 1)		T164 E385 H390 Y587
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T335 D553 K661
Catalytic site (residue number reindexed from 1) T164 D379 K487
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:6kgr, PDBe:6kgr, PDBj:6kgr
PDBsum6kgr
PubMed32166890
UniProtO60341|KDM1A_HUMAN Lysine-specific histone demethylase 1A (Gene Name=KDM1A)

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