Structure of PDB 4er0 Chain A Binding Site BS01

Receptor Information
>4er0 Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRH
ILQQVYNHSVTDPETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVA
AATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFL
SEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAP
LNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILEN
YFSSLKNPKLREEQE
Ligand information
Ligand IDAW1
InChIInChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1
InChIKeyMTLMDZJUGDUTCP-PTGPVQHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.370CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.7.6CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.370CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC27 H40 N8 O4
Name5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
ChEMBLCHEMBL2171169
DrugBank
ZINCZINC000095557720
PDB chain4er0 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4er0 Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D161 G163 V169 E186 K187 D222 F223 F239 N241 F245 S268
Binding residue
(residue number reindexed from 1)		D137 G139 V145 E162 K163 D198 F199 F215 N217 F221 S244
Annotation score2
Binding affinityBindingDB: Kd=130nM,IC50=100nM,EC50=9.0nM,Ki=0.720000nM
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:4er0, PDBe:4er0, PDBj:4er0
PDBsum4er0
PubMed23250418
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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