Structure of PDB 6x0p Chain A Binding Site BS01

Receptor Information
>6x0p Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAGSYKKIRSNVYVDVKPLSGYEATTCNCKKPDDDTRKGCVDDCLNRM
IFAECSPNTCPCGEQCCNQRIQRHEWVQCLERFRAEEKGWGIRTKEPLKA
GQFIIEYLGEVVSEQEFRNRMIEQYHNHSDHYCLNLDSGMVIDSYRMGNE
ARFINHSCDPNCEMQKWSVNGVYRIGLYALKDMPAGTELTYDYNFHSFNV
EKAQLCKCGFEKCRGIIGG
Ligand information
Ligand IDUK7
InChIInChI=1S/C18H19N3OS/c19-10-12-4-5-15-16(11-21(6-7-22)17(15)8-12)13-2-1-3-14(9-13)18(20)23/h1-5,8-9,11,22H,6-7,10,19H2,(H2,20,23)
InChIKeyCIMSFIOQZTXZEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO
ACDLabs 12.01C(=S)(N)c3cc(c2c1c(cc(cc1)CN)n(c2)CCO)ccc3
CACTVS 3.385NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
FormulaC18 H19 N3 O S
Name3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide
ChEMBLCHEMBL4546073
DrugBank
ZINC
PDB chain6x0p Chain A Residue 2301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x0p Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		H2193 C2195 Y2255 N2256 S2259 F2260 N2261 V2262 K2264 I2279 G2280
Binding residue
(residue number reindexed from 1)		H131 C133 Y193 N194 S197 F198 N199 V200 K202 I217 G218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y2169 Y2255
Catalytic site (residue number reindexed from 1) Y107 Y193
Enzyme Commision number 2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.
2.1.1.367: [histone H3]-lysine(9) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Cellular Component
External links
PDB RCSB:6x0p, PDBe:6x0p, PDBj:6x0p
PDBsum6x0p
PubMed33990599
UniProtQ9NR48|ASH1L_HUMAN Histone-lysine N-methyltransferase ASH1L (Gene Name=ASH1L)

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