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Receptor Information

>3sr4 Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLA
MENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPST
GLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMT
DDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRK
WMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLK
ERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVS
WTGKPVSYYLHTIDRTILENYFSSLKNP

Ligand ID

TT8

InChI

InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

InChIKey

GEJILRRXJVSBCM-TWBCTODHSA-N

SMILES

Software	SMILES
CACTVS 3.370	CNc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](N)C(O)=O)[CH](O)[CH]3O
ACDLabs 12.01	O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O
OpenEye OEToolkits 1.7.2	CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O
CACTVS 3.370	CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.2	CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O

Formula

C15 H22 N6 O5 S

Name

(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid;
S-(N6-Methyladenosyl)-L-homocysteine

PDB chain

3sr4 Chain A Residue 417 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3sr4 Selective Inhibitors of Histone Methyltransferase DOT1L: Design, Synthesis, and Crystallographic Studies.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	G137 E138 T139 D161 G163 S164 Q168 V169 E186 K187 G221 D222 F223 F245
Binding residue (residue number reindexed from 1)	G133 E134 T135 D157 G159 S160 Q164 V165 E182 K183 G217 D218 F219 F241
Annotation score	3
Binding affinity	MOAD: Ki=0.29uM PDBbind-CN: -logKd/Ki=6.54,Ki=0.29uM BindingDB: Ki=290nM

Enzyme Commision number

2.1.1.360: [histone H3]-lysine(79) N-trimethyltransferase.

	Molecular Function
GO:0031151	histone H3K79 methyltransferase activity

	Biological Process
GO:0051726	regulation of cell cycle

PDB	RCSB:3sr4, PDBe:3sr4, PDBj:3sr4
PDBsum	3sr4
PubMed	21936531
UniProt	Q8TEK3\|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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Structure of PDB 3sr4 Chain A Binding Site BS01