Structure of PDB 6u9r Chain B Binding Site BS02

Receptor Information
>6u9r Chain B (length=148) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPMPMRFRHLKKTSKEAVGVYRSPIHGRGLFCKRNIDAGEMVIEYAGIVI
RSILTDKREKYYDSKGIGCYMFRIDDSEVVDATMHGNAARFINHSCEPNC
YSRVINIDGQKHIVIFAMRKIYRGEELTYDYKFKLPCNCGAKKCRKFL
Ligand information
Ligand IDQ2P
InChIInChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1
InChIKeyXCVJSTZYHUNTCU-XCPBYIKRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
ACDLabs 12.01c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O
CACTVS 3.385N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
FormulaC25 H33 Cl N8 O5
Name5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
ChEMBLCHEMBL4637676
DrugBank
ZINC
PDB chain6u9r Chain B Residue 4002 [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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PDB6u9r Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I3838 H3839 R3841 Y3883 F3904 N3906 H3907 Y3944 C3957
Binding residue
(residue number reindexed from 1)		I25 H26 R28 Y70 F91 N93 H94 Y131 C137
Annotation score2
Binding affinityMOAD: ic50=99.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y3858 Y3944
Catalytic site (residue number reindexed from 1) Y45 Y131
Enzyme Commision number 2.1.1.-
2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.
External links
PDB RCSB:6u9r, PDBe:6u9r, PDBj:6u9r
PDBsum6u9r
PubMed32551023
UniProtQ03164|KMT2A_HUMAN Histone-lysine N-methyltransferase 2A (Gene Name=KMT2A)

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