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ANALYSIS FOR DIMERCURIACETATE [HDY]
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Formula : N2,O8,HG2,C2,H3
Solution chemistry: [C1]1,[(N1,O3),(HG1)]2,[H1]1,[C1,O2]1 -1
All distances below are to the element HG [ mercury ]
| PROTEIN: 2MHB HAEMOGLOBIN (HORSE)
|
Bound Ligands : HEM PROTOPORPHYRIN IX, WITH FE3+ AND WATER:
Hev Atom conc.: 75% SATURATION
Precip & conc.: 0.000 M
Buffer & conc.: 0.000 M
Addict & conc.: 0.000 M
Comments :
Reference : CULLIS et.al. 1961 :
pH Soak time = Hours Reference number = 145.02
Site 1: 37 PRO A O 5.88 ( 6.01) . . 5
: 38 THR A OG1 3.07 ( 4.67) . . 5
: 92 HIS B O 5.48 ( 7.45) . s G [Het: HEMFE - ND1 4.20]
: 93 CYS B SG 3.21 ( 4.01) . . G
: 94 ASP B OD2 5.74 ( 5.15) . . G
: 97 HIS B NE2 5.77 ( 4.35) . . G
: 98 VAL B O 5.48 ( 6.47) . s . [Het: HEM CHD - CG2 4.30]
: 145 TYR B OH 3.92 ( 7.33) . . .
| PROTEIN: 2YHX HEXOKINASE (YEAST) FORM BIII
|
Bound Ligands : OTG ORTHO-TOLUOYLGUCOSAMINE-SEE REMARK 7:
Hev Atom conc.: 1.000 mM
Precip & conc.: 70.000 % AMMONIUM SULPHATE
Buffer & conc.: 0.040 M PHOSPHATE
Addict & conc.: 0.000 M O-TOLUOYLGLUCOSAMINE
Comments :
Reference : ANDERSON et.al. 1978 :STEITZ et.al. 1976 :
pH 7.0 Soak time = Hours Reference number = 253.05
Site 1: 221 ASP C 5.72 ( 6.92) . . .
: 222 SER OG 3.79 ( 3.60) . . .
: 223 THR CG2 4.51 ( 4.25) . . .
: 227 ASP OD2 5.82 ( 7.71) . . .
: 228 ALA CB 5.57 ( 5.74) . . .
: 234 UNK O 5.11 ( 6.15) . . .
: 236 GLY O 4.31 ( 4.37) . . .
: 237 ALA CB 5.26 ( 4.39) . . .
: 238 GLY N 5.48 ( 6.70) . . .
Site 2: 228 ALA CB 5.89 ( 5.86) . . .
: 230 ASP O 5.72 ( 6.69) . . .
: 231 GLY C 5.64 ( 5.28) . . .
: 232 GLY N 4.86 ( 5.60) . . .
: 234 UNK O 4.84 ( 6.42) . . .
: 236 GLY O 4.87 ( 4.35) . . .
: 237 ALA N 5.73 ( 6.65) . . .
Site 3: 375 UNK O 4.56 ( 5.67) . . .
: 377 ILE C 5.93 ( 7.14) . . .
: 378 CYS SG 4.71 ( 3.77) . . .
: 379 GLN OE1 5.15 ( 3.94) . . .
: 382 GLY O 5.72 ( 5.51) . . .
: 383 TYR O 2.74 ( 4.73) . . .
: 384 SER OG 5.51 ( 4.52) . . .
: 385 SER N 5.94 ( 6.86) . . .
: 412 TYR OH 2.04 ( 7.67) . . .
: 424 ILE CD1 4.08 ( 7.86) . . .
| PROTEIN: 3GBP GALACTOSE-BINDING PROTEIN (SALMONELLA TYPHIMURIUM)
|
Bound Ligands : GLC GLUCOSE: CA CALCIUM II:
Hev Atom conc.: 1.000 mM
Precip & conc.: 30.000 % PEG 4000
Buffer & conc.: 0.050 M SODIUM PHOSPHATE
Addict & conc.:
Comments : CS2 TREATMENT
Reference : PETSKO et.al. 1983 :
pH 8.0 Soak time = 168.00 Hours Reference number = 61.02
Site 1: 196 LEU O 3.91 ( 5.59) . . H
: 197 SER OG 5.60 ( 5.76) . . T
: 224 ALA O 5.91 ( 7.48) . . H
: 225 HIS NE2 4.38 ( 4.13) . . T
: 56 HOH O 4.55 (-1.00) . . .
: 91 HOH O 1.70 (-1.00) . . .
: 92 HOH O 1.24 (-1.00) . . .
Site 2: 225 HIS O 5.53 ( 6.45) . . T
: 56 HOH O 5.44 (-1.00) . . .
: 91 HOH O 3.78 (-1.00) . . .
: 92 HOH O 2.99 (-1.00) . . .
| PROTEIN: 3TLN THERMOLYSIN
|
Bound Ligands : CA CALCIUM(II) ION: ZN ZINC(II) ION:
Hev Atom conc.: 1.000 mM
Precip & conc.:
Buffer & conc.: 0.010 M TRIS/ACETATE
Addict & conc.: 5.000 % DMSO/CALCIUM ACETATE
Comments :
Reference : COLMAN et.al. 1972a:1972b:MATTHEWS et.al. 1974 :1972a:1972b:WEAVER et.al. 1974 :
pH 7.5 Soak time = 336.00 Hours Reference number = 139.09
Site 1: 110 TYR OH 5.75 (10.55) . . T
: 112 ASN OD1 2.79 ( 5.49) . . E
: 113 ALA O 3.04 ( 5.27) . . E
: 114 PHE CD2 5.12 ( 4.67) . . E
: 143 GLU OE1 5.29 ( 8.49) . . H
: 157 TYR OH 5.50 (11.37) . . T [Het: ZNZN - OH 3.80]
: 231 HIS NE2 4.94 ( 9.36) . . T
: 5 ZN ZN 5.63 (-1.00) . . .
: 362 HOH O 4.59 (-1.00) . . .
: 363 HOH O 4.68 (-1.00) . . .
: 364 HOH O 3.14 (-1.00) . . .
: 392 HOH O 3.79 (-1.00) . . .
: 394 HOH O 1.76 (-1.00) . . .
: 402 HOH O 3.70 (-1.00) . . .
: 456 HOH O 5.21 (-1.00) . . .
: 460 HOH O 5.65 (-1.00) . . .
Site 2: 112 ASN OD1 5.48 ( 8.42) . . E
: 146 HIS NE2 5.92 (10.29) . . H [Het: ZNZN - ND1 4.10]
: 157 TYR OH 2.77 ( 8.92) . . T [Het: ZNZN - OH 3.80]
: 166 GLU OE1 4.21 ( 7.60) . . H [Het: ZNZN - CG 4.20]
: 226 ASP OD1 5.18 ( 7.72) . . 6
: 230 VAL CG1 5.51 ( 7.31) . . T
: 231 HIS NE2 2.17 ( 6.42) . . T
: 5 ZN ZN 4.54 (-1.00) . . .
: 362 HOH O 5.34 (-1.00) . . .
: 363 HOH O 4.60 (-1.00) . . .
: 364 HOH O 4.71 (-1.00) . . .
: 387 HOH O 4.53 (-1.00) . . .
: 392 HOH O 3.00 (-1.00) . . .
: 394 HOH O 2.50 (-1.00) . . .
: 402 HOH O 3.21 (-1.00) . . .
: 456 HOH O 5.15 (-1.00) . . .
Site 3: 113 ALA O 5.32 ( 7.62) . . E
: 114 PHE CD1 5.90 ( 5.10) . . E
: 115 TRP O 5.09 ( 6.49) . . E
: 143 GLU OE1 5.39 ( 8.42) . . H
: 146 HIS NE2 5.34 ( 8.72) . . H [Het: ZNZN - ND1 4.10]
: 157 TYR OH 3.69 ( 8.35) . . T [Het: ZNZN - OH 3.80]
: 166 GLU OE1 5.24 ( 8.86) . . H [Het: ZNZN - CG 4.20]
: 231 HIS NE2 5.28 ( 9.45) . . T
: 5 ZN ZN 5.12 (-1.00) . . .
: 362 HOH O 2.80 (-1.00) . . .
: 364 HOH O 5.51 (-1.00) . . .
: 392 HOH O 3.78 (-1.00) . . .
: 394 HOH O 1.74 (-1.00) . . .
: 402 HOH O 5.83 (-1.00) . . .
| PROTEIN: 6LDH LACTATE DEHYDROGENASE (DOGFISH)
|
Bound Ligands : SO4 SULFATE GROUP:
Hev Atom conc.: 75% SATURATION
Precip & conc.: 0.000 M
Buffer & conc.: 0.000 M
Addict & conc.: 0.000 M
Comments : APO-ENZYME
Reference : ADAMS et.al. 1969 :1970 :WHITE et.al. 1976 :
pH Soak time = Hours Reference number = 218.03
Site 1: 179 GLY O 2.60 ( 4.49) . . T
: 180 VAL C 5.60 ( 4.99) . . T
: 181 HIS N 5.88 ( 6.91) . . T
: 347 HOH O 4.73 (-1.00) . . .
: 348 HOH O 3.98 (-1.00) . . .
: 550 HOH O 5.90 (-1.00) . . .
: 551 HOH O 1.74 (-1.00) . . .
: 552 HOH O 3.46 (-1.00) . . .
: 645 HOH O 5.24 (-1.00) . . .
: 264 LEU O 5.78 ( 7.11) . . T
: 265 CYS SG 2.16 ( 4.43) . . E
: 291 VAL CG1 4.30 ( 6.78) . . E
: 293 ASN OD1 4.79 ( 6.63) . . T
: 298 SER OG 4.41 ( 6.53) . . T
: 299 ASN ND2 5.59 ( 7.83) . . E
: 18 ARG NH1 5.88 (10.10) . . T
: 369 HOH O 5.53 (-1.00) . . .
Site 2: 179 GLY O 5.15 ( 6.18) . . T
: 347 HOH O 4.17 (-1.00) . . .
: 348 HOH O 1.96 (-1.00) . . .
: 551 HOH O 3.07 (-1.00) . . .
: 265 CYS SG 5.50 ( 7.60) . . E
: 291 VAL CG1 5.59 ( 7.68) . . E
: 293 ASN OD1 4.84 ( 7.94) . . T
: 298 SER OG 2.61 ( 4.71) . . T
: 299 ASN OD1 5.03 ( 5.95) . . E
: 17 PRO CG 5.88 ( 7.61) . . T
: 18 ARG NH2 5.83 (10.31) . . T
: 361 HOH O 5.21 (-1.00) . . .
: 452 HOH O 4.88 (-1.00) . . .
: 454 HOH O 5.90 (-1.00) . . .
: 602 HOH O 5.98 (-1.00) . . .
: 624 HOH O 3.25 (-1.00) . . .
: 625 HOH O 2.98 (-1.00) . . .