Structure of PDB 7xe1 Chain A Binding Site BS05

Receptor Information
>7xe1 Chain A (length=751) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKYRKCEKAGCTATCPVCFASASERCAKNGYTSRWYHLSCGEHFCNECF
DHYYRSHKDGYDKYTTWKKIWTSNGKTEPSPKAFMADQQLPYWVQCTKPE
CRKWRQLTKEIQLTPQIAKTYRCGMKPNTETSDHCSLPEDLRVLEVSNHW
WYSMLILPPLLKDSVAAPLLSAYYPDCVGMSPSCTSTNRHVPGMNRYFQP
FYQPNECGKALCVRPDVMELDELYEFPEYSRDPTMYLALRNLILALWYTN
CKEALTPQKCIPHIIVRGLVRIRCVQEVERILYFMTRKGLINTGVLSVGA
DQYLLPKDYHNKSVIIIGAGPAGLAAARQLHNFGIKVTVLEAKDRIGGRV
WDDKSFKGVTVGRGAQIVNGCINNPVALMCEQLGISMHKFGERCDLIQEG
GRITDPTIDKRMDFHFNALLDVVSEWRKDKTQLQDVPLGEKIEEIYKAFI
KESGIQFSELEGQVLQFHLSNLEYACGSNLHQVSARSWDHNEFFAQFAGD
HTLLTPGYSVIIEKLAEGLDIQLKSPVQCIDYSGDEVQVTTTDGTGYSAQ
KVLVTVPLALLQKGAIQFNPPLSEKKMKAINSLGAGIIEKIALQFPYRFW
DSKVQGADFFGHVPPSASKRGLFAVFYDMDPQKKHSVLMSVIAGEAVASV
RTLDDKQVLQQCMATLRELFKEQEVPDPTKYFVTRWSTDPWIQMAYSFVK
TGGSGEAYDIIAEDIQGTVFFAGEATNRHFPQTVTGAYLSGVREASKIAA
F
Ligand information
Ligand IDDIJ
InChIInChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKeyRXZJWVPNFPPSEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC=O)Br
CACTVS 3.385Brc1ccc(CCC=O)cc1
FormulaC9 H9 Br O
Name3-(4-bromophenyl)propanal
ChEMBL
DrugBank
ZINCZINC000019682858
PDB chain7xe1 Chain A Residue 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xe1 Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Resolution2.07 Å
Binding residue
(original residue number in PDB)		N440 Y545 K661 Y767 T804
Binding residue
(residue number reindexed from 1)		N369 Y474 K590 Y696 T733
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:0003682 chromatin binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0032452 histone demethylase activity
GO:0032453 histone H3K4 demethylase activity
GO:0042393 histone binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
GO:0140682 FAD-dependent H3K4me/H3K4me3 demethylase activity
Biological Process
GO:0006325 chromatin organization
GO:0006338 chromatin remodeling
GO:0044726 epigenetic programing of female pronucleus
GO:0071514 genomic imprinting
Cellular Component
GO:0000786 nucleosome
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xe1, PDBe:7xe1, PDBj:7xe1
PDBsum7xe1
PubMed
UniProtQ8NB78|KDM1B_HUMAN Lysine-specific histone demethylase 2 (Gene Name=KDM1B)

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