Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T90766 Target Info
Target Name Mutated Histone H3.3 (H3F3A)
Synonyms PP781; Histone H3.3; H3F3; H3.3B; H3.3A
Target Type Literature-reported Target
Gene Name H3F3A
UniProt ID
H33_HUMAN
Ligand General Information  Top
Ligand Name Flavin-Adenine Dinucleotide Ligand Info
Canonical SMILES CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-N
PubChem Compound ID 643975
Drug Binding Sites of Target  Top
PDB ID: 4GU0      Crystal structure of LSD2 with H3
Method X-ray diffraction Resolution 3.10 Å Mutation Yes [1]
PDB Sequence
ARTMQTARKS
10
TGGKAPRKQL
20
ATKAAR
Residue
Distance (Å)
MET4
4.117
Residue
Distance (Å)
PDB ID: 4GUS      Crystal structure of LSD2-NPAC with H3 in space group P3221
Method X-ray diffraction Resolution 2.23 Å Mutation Yes [2]
PDB Sequence
ARTMQTARKS
10
TGGKAPRKQL
20
Residue
Distance (Å)
MET4
4.505
Residue
Distance (Å)
PDB ID: 4GUR      Crystal structure of LSD2-NPAC with H3 in space group P21
Method X-ray diffraction Resolution 2.51 Å Mutation Yes [2]
PDB Sequence
ARTMQTARKS
10
TGGKAPRKQL
20
Residue
Distance (Å)
MET4
4.577
Residue
Distance (Å)
References  Top
REF 1 Structural insight into substrate recognition by histone demethylase LSD2/KDM1b. Cell Res. 2013 Feb;23(2):306-9.
REF 2 LSD2/KDM1B and its cofactor NPAC/GLYR1 endow a structural and molecular model for regulation of H3K4 demethylation. Mol Cell. 2013 Feb 7;49(3):558-70.

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