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ANALYSIS FOR 4-IODOPYRAZOLE [ILC]
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Formula : C3,H4,N2,I1
Solution chemistry: [C3,N2,H3]1,[I]1 -0
All distances below are to the element I [ iodine ]
| PROTEIN: 6ADH ALCOHOL DEHYDROGENASE (HOLO)HADH/DMSO
|
Bound Ligands : ZN CATALYTIC ZINC(II) ION: NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE: DMS DIMETHYL SULFOXIDE:
Hev Atom conc.: 4.000 mM
Precip & conc.: 25.000 % MPD
Buffer & conc.: 0.050 M TES
Addict & conc.: NAD+(COENZYME); 4-I-PYRAZOLE (INHIBITOR)
Comments : CO-CRYSTALLISATION
Reference : BRANDEN et.al. 1979 :EKLUND et.al. 1981 :
pH 7.0 Soak time = Hours Reference number = 98.03
Site 1: 44 GLY A O 4.58 ( 6.13) . . E
: 45 ILE A CD1 5.66 ( 2.69) . . E
: 46 CYS A SG 5.19 ( 2.49) . s T [Het: ZNZN - CB 3.50]
: 47 ARG A CD 5.86 ( 3.99) . s T [Het: NADAO1 - CG 3.80]
: 48 SER A N 5.13 ( 6.15) . s T [Het: NADNO2* - N 3.40]
: 49 ASP A OD1 4.43 ( 4.73) . . T
: 50 ASP A CB 5.26 ( 5.70) . . T
: 146 PHE A CZ 5.90 (11.01) . . T
: 359 PHE A CE1 5.26 ( 6.40) . . H
: 362 LEU A CD1 4.74 ( 7.20) . . H [Het: NADAO2 - CD1 3.50]
: 369 ARG A NH2 5.68 ( 7.75) . s E [Het: NADNP - NH1 4.00]
: 3 NAD ANO1 5.63 (-1.00) . s .
Site 2: 18 LYS B NZ 4.36 ( 9.90) . . T
: 158 ALA B CB 4.68 ( 5.53) . . E
: 159 LYS B O 4.53 ( 6.18) . . E
: 324 SER B O 5.49 ( 7.56) . . H
: 325 LYS B CD 5.26 ( 4.25) . . H
: 326 ASP B OD1 5.78 ( 4.03) . . H
: 327 SER B C 5.69 ( 5.84) . . H
: 328 VAL B CG2 5.13 ( 6.09) . . H
: 329 PRO B CD 3.26 ( 4.29) . . H
: 330 LYS B N 5.66 ( 6.98) . . H