2024-03-23_00000110|medium|8OF1

Structure of ALDH5F1 from moss Physcomitrium patens in complex with NAD+ in the contracted conformation; X-ray diffraction 1.81Å
Protein #1 512 residues (99% resolved)

MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG

MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG
Non polymer #2 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #3 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
Non polymer #4 P33

InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2

C(COCCOCCOCCOCCOCCOCCO)O
Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference