2024-05-25_00000153|ligand|8K1H

Crystal structure of ethylene glycol-bound glycerol dehydrogenase from Klebsiella pneumoniae; X-ray diffraction 2.10Å
Protein #1 367 residues (100% resolved)

MDRIIQSPGKYIQGTGAIKRLGDYLKPLAERWLVVGDKFVLGFAEEMLRKSLADAGLAAEIAPFGGECSHNEINRLRDIAGNAKCTAVLGIGGGKTLDTAKALAHFMNVPVAIAPTIASTDAPCSALSVIYTDEGEFDSYLMLPRNPNMVIVDTQIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVVEANTYLSGVGFESGGLAAAHAIHNGMTAIPDAHHYYHGEKVAFGTLTQLVLENAPVDEIETVAALCHSVGLPITLAQLDIKGDIPTKMRLVAEAACAEGETIHNMPGGVDSDQVYAALLVADQYGQRFLQEWE

MDRIIQSPGKYIQGTGAIKRLGDYLKPLAERWLVVGDKFVLGFAEEMLRKSLADAGLAAEIAPFGGECSHNEINRLRDIAGNAKCTAVLGIGGGKTLDTAKALAHFMNVPVAIAPTIASTDAPCSALSVIYTDEGEFDSYLMLPRNPNMVIVDTQIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVVEANTYLSGVGFESGGLAAAHAIHNGMTAIPDAHHYYHGEKVAFGTLTQLVLENAPVDEIETVAALCHSVGLPITLAQLDIKGDIPTKMRLVAEAACAEGETIHNMPGGVDSDQVYAALLVADQYGQRFLQEWE
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 TLA

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Non polymer #5 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference