2025-03-01_00000144
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ligand
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9ATV
X-ray co-crystal structure of NCGC00685960 / NCATS-SM9335 in NNMT;
X-ray diffraction 2.41Å
Protein #1
283 residues (95% resolved)
Raw Sequence ...
MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
Canonical Sequence ...
MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
Non polymer #2
A1AF6
InChI=1S/C24H31N5O2/c30-21-12-11-18-8-4-10-20(22(18)25-21)29-24(31)26-23(27-29)19-9-5-14-28(16-19)15-13-17-6-2-1-3-7-17/h4,8,10-12,17,19H,1-3,5-7,9,13-16H2,(H,25,30)(H,26,27,31)/t19-/m0/s1
InChI=1S/C24H31N5O2/c30-21-12-11-18-8-4-10-20(22(18)25-21)29-24(31)26-23(27-29)19-9-5-14-28(16-19)15-13-17-6-2-1-3-7-17/h4,8,10-12,17,19H,1-3,5-7,9,13-16H2,(H,25,30)(H,26,27,31)/t19-/m0/s1
SMILES: c1cc2c(c(c1)N3C(=O)NC(=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2
c1cc2c(c(c1)N3C(=O)NC(=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
100%