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ANALYSIS FOR [3-[[2-(CARBOXYMETHOXY)BENZOYL] AMINO-2 [HCN]
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Formula : C13,H16,N1,HG1,NA1,O6
Solution chemistry: [C6,H4]1,[(O1),(C1,H2),(C1,O2)]1,[(C1,O1),(N1,H1),
All distances below are to the element HG [ mercury ]
| PROTEIN: 1CHG CHYMOTRYPSINOGEN
|
Hev Atom conc.: 75% SATURATION
Precip & conc.: 10.000 % ETHANOL/WATER
Buffer & conc.: 0.000 M
Addict & conc.: 0.000 M DIPHENYLCARBAMYL FLUORIDE/METHANOL
Comments :
Reference : FREER et.al. 1970 :KRAUT et.al. 1962 :
pH Soak time = 168.00 Hours Reference number = 140.03
Site 1: 13 LEU CD1 5.65 ( 6.87) . . .
: 16 ILE CG2 5.70 ( 8.17) . . .
: 236 ASN O 4.93 ( 7.28) . . H
: 237 TRP NE1 4.96 ( 4.66) . . H
: 238 VAL O 4.65 ( 5.59) . . H
: 239 GLN O 4.87 ( 5.79) . . H
: 240 GLN O 2.77 ( 3.10) . . H
: 241 THR OG1 2.47 ( 1.95) . . H
: 242 LEU C 5.67 ( 5.33) . . H
: 243 ALA N 5.33 ( 6.26) . . H
: 245 ASN ND2 5.78 ( 8.24) . . H
Site 2: 98 THR O 5.09 ( 6.98) . . .
: 99 ILE CD1 2.84 ( 5.75) . . .
: 214 SER OG 5.44 ( 5.46) . . E
: 215 TRP CH2 4.18 ( 4.84) . . E
: 78 GLU OE2 5.99 ( 9.51) . . .
: 82 LYS O 5.43 ( 6.20) . . E
| PROTEIN: 2CNA CONCANAVALIN A
|
Bound Ligands : MN MANGANESE ION: CA CALCIUM ION:
Hev Atom conc.: 0.100 mM
Precip & conc.: 0.100 M SODIUM SULPHATE
Buffer & conc.: 0.010 M SODIUM MALEATE
Addict & conc.:
Comments : PROTEIN PREPARED ACCORDING TO CUNNINGHAM (33):XL P
Reference : BECKER et.al. 1975 :QUIOCHO et.al. 1971 :
pH 6.8 Soak time = 120.00 Hours Reference number = 134.01
Site 1: 112 THR OG1 5.32 ( 7.16) . . E
: 127 HIS NE2 2.42 ( 6.20) . . E
: 129 MET SD 3.58 ( 5.89) . . E
: 122 GLN CD 5.54 ( 8.50) . . T
: 122 GLN CD 5.11 ( 8.16) . . T
: 125 ALA CB 5.53 ( 6.80) . . E
Site 2: 112 THR CG2 5.90 ( 7.67) . . E
: 127 HIS NE2 5.89 ( 6.27) . . E
: 112 THR CG2 5.90 ( 7.67) . . E
: 127 HIS NE2 5.89 ( 6.27) . . E
| PROTEIN: 3FAB IMMUNOGLOBULIN FAB (PRIME) NEW
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Hev Atom conc.: 75% SATURATION
Precip & conc.: 45.000 % AMMONIUM SULPHATE
Buffer & conc.: 1.500 M SODIUM/POTASSIUM PHOSPHATE
Addict & conc.: 0.000 M
Comments :
Reference : POLJAK et.al. 1971 :1972 :
pH 6.0 Soak time = Hours Reference number = 137.03
Site 1: 140 ASP L OD2 5.66 ( 7.99) . . E
: 169 GLN L OE1 4.02 ( 7.59) . . E
: 170 SER L OG 5.97 ( 6.75) . . .
: 167 VAL H O 5.34 ( 6.90) . . E
: 168 HIS H NE2 5.75 ( 5.66) . . E
Site 2: 29 GLY L O 5.43 ( 7.17) . . .
: 30 ASN L OD1 4.98 ( 4.07) . . .
: 31 HIS L CB 5.24 ( 5.71) . . E
: 90 TYR L CE1 5.24 ( 5.39) . . E
: 100 ILE H CG2 5.04 ( 6.47) . . E
: 101 ALA H CB 5.80 ( 5.54) . . E
: 200 GLU L OE1 3.37 ( 4.89) . . .
Site 3: 49 HIS L NE2 1.78 ( 5.85) . . .
: 50 ASN L OD1 4.52 ( 6.83) . . .
: 84 ASP L OD1 3.21 ( 5.93) . . E
: 86 TYR L OH 5.63 (10.90) . . E
: 104 LYS L NZ 5.59 ( 6.03) . . E [Het: NDPAO1 - C 4.10]
: 43 ARG H NH1 2.69 ( 5.74) . . E
Site 4: 59 THR H OG1 4.52 ( 6.28) . . .
: 64 ARG H NH1 5.43 ( 4.00) . . .
: 65 SER H N 4.66 ( 5.67) . . .
: 26 SER L OG 5.77 ( 8.16) . . . [Het: MTX N1 - CG 3.50]
| PROTEIN: 3RP2 PROTEINASE II (RAT MAST CELL)
|
Hev Atom conc.: 5.000 mM
Precip & conc.: 23.000 % AMMONIUM SULPHATE
Buffer & conc.:
Addict & conc.:
Comments :
Reference : REYNOLDS et.al. 1985 :
pH 7.0 Soak time = 48.00 Hours Reference number = 99.00
Site 3: 21 GLU A OE1 4.66 ( 6.78) . . .
Site 5: 129 PHE B CE1 4.33 ( 5.63) . . T
: 131 HIS B CD2 5.70 ( 6.48) . . T
| PROTEIN: 4PTP TRYPSIN (DIP INHIBITED)
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Bound Ligands : DIP DERIVATIVE OF SER 195 - SEE REMARK 9: CA CALCIUM (II) ION:
Hev Atom conc.: 75% SATURATION
Precip & conc.: 0.000 M MAGNESIUM SULPHATE
Buffer & conc.: 0.000 M CACODYLIC ACID
Addict & conc.: 0.000 M
Comments :
Reference : STROUD et.al. 1974 :1972 :
pH 6.8 Soak time = Hours Reference number = 106.01
Site 1: 396 HOH O 5.94 (-1.00) . . .
: 61 SER O 5.44 ( 6.77) . . T
: 62 GLY O 4.03 ( 3.64) . . T
: 63 ILE N 5.54 ( 6.57) . . E
: 304 HOH O 0.40 (-1.00) . . .
: 312 HOH O 3.50 (-1.00) . . .
: 320 HOH O 4.98 (-1.00) . . .
: 351 HOH O 5.44 (-1.00) . . .
: 365 HOH O 4.89 (-1.00) . . .
Site 2: 145 LYS NZ 5.56 ( 9.89) . . T
: 251 HOH O 4.04 (-1.00) . . .
: 403 HOH O 1.65 (-1.00) . . .
Site 3: 143 ASN OD1 5.61 ( 5.56) . . T
: 149 THR OG1 4.78 ( 6.33) . . T
: 151 TYR OH 2.12 ( 8.06) . . T
: 191 CYS SG 5.56 ( 6.81) d s T
: 192 GLN OE1 2.16 ( 4.13) . s T
: 193 GLY N 5.58 ( 6.47) . s T
: 202 SER OG 5.46 ( 7.45) . . T
Site 4: 280 HOH O 5.57 (-1.00) . . .
: 251 HOH O 3.47 (-1.00) . . .
: 403 HOH O 1.95 (-1.00) . . .