Structure of PDB 5mw3 Chain B Binding Site BS02

Receptor Information
>5mw3 Chain B (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTLNTRPSTGLLR
HILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDL
FVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKW
YGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFA
NMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKVSWTGKPV
SYYLHTIDRTILENYFSSLKN
Ligand information
Ligand ID5JT
InChIInChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1
InChIKeyRAXIOGMWIDLDQC-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CCCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N
ACDLabs 12.01c2nc3c(c(N1CC(CCC1)N)n2)ccn3
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)N3CCCC(C3)N
CACTVS 3.385N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23
FormulaC11 H15 N5
Name(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
ChEMBLCHEMBL4074998
DrugBank
ZINCZINC000116450181
PDB chain5mw3 Chain B Residue 402 [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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PDB5mw3 Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		G163 E186 K187 D222 F223
Binding residue
(residue number reindexed from 1)		G155 E178 K179 D214 F215
Annotation score1
Binding affinityMOAD: ic50=240uM
BindingDB: IC50=251189nM
Enzymatic activity
Enzyme Commision number 2.1.1.360: [histone H3]-lysine(79) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0031151 histone H3K79 methyltransferase activity
Biological Process
GO:0051726 regulation of cell cycle

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Molecular Function
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Biological Process
External links
PDB RCSB:5mw3, PDBe:5mw3, PDBj:5mw3
PDBsum5mw3
PubMed28337327
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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