Structure of PDB 6u9m Chain B Binding Site BS02

Receptor Information
>6u9m Chain B (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPMPMRFRHLKKTSKEAVGVYRSPIHGRGLFCKRNIDAGEMVIEYAGIV
IRSILTDKREKYYDSKGIGCYMFRIDDSEVVDATMHGNAARFINHSCEPN
CYSRVINIDGQKHIVIFAMRKIYRGEELTYDYKFKLPCNCGAKKCRKFL
Ligand information
Ligand IDQ2M
InChIInChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
InChIKeyKJOQVBZBXKPYJX-XVZIYINBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385N[CH](CCN(CC1CN(C1)Cc2sccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
CACTVS 3.385N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(sc1)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
ACDLabs 12.01c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)O)N)CC3CN(C3)Cc4cccs4)O5)O
FormulaC23 H32 N8 O5 S
Name5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
ChEMBLCHEMBL4641078
DrugBank
ZINC
PDB chain6u9m Chain B Residue 4003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6u9m Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I3838 H3839 R3841 Y3883 F3904 N3906 H3907 Y3944 C3957 N3958
Binding residue
(residue number reindexed from 1)		I26 H27 R29 Y71 F92 N94 H95 Y132 C138 N139
Annotation score2
Binding affinityMOAD: ic50=66.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y3858 Y3944
Catalytic site (residue number reindexed from 1) Y46 Y132
Enzyme Commision number 2.1.1.-
2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.
External links
PDB RCSB:6u9m, PDBe:6u9m, PDBj:6u9m
PDBsum6u9m
PubMed32551023
UniProtQ03164|KMT2A_HUMAN Histone-lysine N-methyltransferase 2A (Gene Name=KMT2A)

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