6CHH

Structure of human NNMT in complex with bisubstrate inhibitor MS2756

Replaces:  6B1A

Summary for 6CHH

DescriptorNicotinamide N-methyltransferase, (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid, 1,2-ETHANEDIOL, ... (4 entities in total)
Functional Keywordsprotein-small molecule bisubstrate inhibitor complex, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains4
Total molecular weight128102.51
Authors
Babault, N.,Liu, J.,Jin, J. (deposition date: 2018-02-22, release date: 2018-06-13)
Primary citation
Babault, N.,Allali-Hassani, A.,Li, F.,Fan, J.,Yue, A.,Ju, K.,Liu, F.,Vedadi, M.,Liu, J.,Jin, J.
Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT).
J. Med. Chem., 61:1541-1551, 2018
PubMed: 29320176 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.7b01422
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.3 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.229602.1%3.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6chh
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Molmil generated image of 6chh
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Molmil generated image of 6chh
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More Biological unit images

Molmil generated image of 6chh
no rotation
Molmil generated image of 6chh
rotated about x axis by 90°
Molmil generated image of 6chh
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6chh.pdb1.gz [336.46 KB])
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