2025-08-30_00000191|ligand|9JAV

Crystal structure of NAD-dependent methanol dehydrogenase 2 from Bacillus methanolicus MGA3 in complex with NAD+; X-ray diffraction 2.60Å
Protein #1 393 residues (98% resolved)

MTNTQSAFFMPSVNLFGAGSVNEVGTRLADLGVKKALLVTDAGLHGLGLSEKISSIIRAAGVEVSIFPKAEPNPTDKNVAEGLEAYNAENCDSIVTLGGGSSHDAGKAIALVAANGGKIHDYEGVDVSKEPMVPLIAINTTAGTGSELTKFTIITDTERKVKMAIVDKHVTPTLSINDPELMVGMPPSLTAATGLDALTHAIEAYVSTGATPITDALAIQAIKIISKYLPRAVANGKDIEAREQMAFAQSLAGMAFNNAGLGYVHAIAHQLGGFYNFPHGVCNAVLLPYVCRFNLISKVERYAEIAAFLGENVDGLSTYDAAEKAIKAIERMAKDLNIPKGFKELGAKEEDIETLAKNAMKDACALTNPRKPKLEEVIQIIKNAMLEHHHHHH

MTNTQSAFFMPSVNLFGAGSVNEVGTRLADLGVKKALLVTDAGLHGLGLSEKISSIIRAAGVEVSIFPKAEPNPTDKNVAEGLEAYNAENCDSIVTLGGGSSHDAGKAIALVAANGGKIHDYEGVDVSKEPMVPLIAINTTAGTGSELTKFTIITDTERKVKMAIVDKHVTPTLSINDPELMVGMPPSLTAATGLDALTHAIEAYVSTGATPITDALAIQAIKIISKYLPRAVANGKDIEAREQMAFAQSLAGMAFNNAGLGYVHAIAHQLGGFYNFPHGVCNAVLLPYVCRFNLISKVERYAEIAAFLGENVDGLSTYDAAEKAIKAIERMAKDLNIPKGFKELGAKEEDIETLAKNAMKDACALTNPRKPKLEEVIQIIKNAMLEHHHHHH
Non polymer #2 APR

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
Non polymer #3 MN

InChI=1S/Mn/q+2

[Mn+2]
Non polymer #4 NAD

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
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Reference