Structure of PDB 5mw4 Chain A Binding Site BS01

Receptor Information
>5mw4 Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLA
MENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHIL
QQVYNHSVTDPEKGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQV
AAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDF
LSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFA
PLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYF
SSLKN
Ligand information
Ligand ID5JU
InChIInChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-9,11,13,16,19,22H,4-6,10,12,14-15,17-18H2,1-2H3,(H,35,43)(H2,37,40,44)/t22-/m1/s1
InChIKeyBUHUWDQAOUQQHQ-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c3cc(ccc3sc2Cl)NC(=O)NCC(=O)NCCCN(C)C4CCCN(C4)c5c6c(ncn5)N=CC6
CACTVS 3.385CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C)c2c1)[C@@H]4CCCN(C4)c5ncnc6N=CCc56
ACDLabs 12.01c6(c(c5c4cc(NC(=O)NCC(NCCCN(C)C3CCCN(c2c1CC=Nc1ncn2)C3)=O)ccc4sc5Cl)cccn6)C
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c3cc(ccc3sc2Cl)NC(=O)NCC(=O)NCCCN(C)[C@@H]4CCCN(C4)c5c6c(ncn5)N=CC6
CACTVS 3.385CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C)c2c1)[CH]4CCCN(C4)c5ncnc6N=CCc56
FormulaC32 H36 Cl N9 O2 S
NameN~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
ChEMBL
DrugBank
ZINC
PDB chain5mw4 Chain A Residue 401 [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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PDB5mw4 Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		S140 L143 M147 D161 G163 S164 G165 V169 E186 K187 D222 F223 F239 V240 N241 S268 S269
Binding residue
(residue number reindexed from 1)		S117 L120 M124 D138 G140 S141 G142 V146 E163 K164 D199 F200 F216 V217 N218 S245 S246
Annotation score1
Binding affinityMOAD: Ki=0.002nM
PDBbind-CN: -logKd/Ki=11.70,Ki=0.002nM
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:5mw4, PDBe:5mw4, PDBj:5mw4
PDBsum5mw4
PubMed28337327
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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