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HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 03-NOV-95 1BCR 1BCR 2
TITLE COMPLEX OF THE WHEAT SERINE CARBOXYPEPTIDASE, CPDW-II, WITH 1BCR 3
TITLE 2 THE MICROBIAL PEPTIDE ALDEHYDE INHIBITOR, ANTIPAIN, AND 1BCR 4
TITLE 3 ARGININE AT ROOM TEMPERATURE 1BCR 5
COMPND MOL_ID: 1; 1BCR 6
COMPND 2 MOLECULE: SERINE CARBOXYPEPTIDASE II; 1BCR 7
COMPND 3 CHAIN: A, B; 1BCR 8
COMPND 4 EC: 3.4.16.6; 1BCR 9
COMPND 5 MOL_ID: 2; 1BCR 10
COMPND 6 MOLECULE: ARGININE; 1BCR 11
COMPND 7 CHAIN: D; 1BCR 12
COMPND 8 ENGINEERED: YES; 1BCR 13
COMPND 9 HETEROGEN: ANTIPAIN 1BCR 14
SOURCE MOL_ID: 1; 1BCR 15
SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM VULGARE; 1BCR 16
SOURCE 3 ORGANISM_COMMON: WHEAT; 1BCR 17
SOURCE 4 TISSUE: WHEAT GERM; 1BCR 18
SOURCE 5 MOL_ID: 2; 1BCR 19
SOURCE 6 SYNTHETIC: YES 1BCR 20
KEYWDS MICROBIAL PEPTIDE ALDEHYDE INHIBITOR 1BCR 21
EXPDTA X-RAY DIFFRACTION 1BCR 22
AUTHOR T.L.BULLOCK,S.J.REMINGTON 1BCR 23
REVDAT 1 08-MAR-96 1BCR 0 1BCR 24
JRNL AUTH T.L.BULLOCK,K.BREDDAM,S.J.REMINGTON 1BCR 25
JRNL TITL PEPTIDE ALDEHYDE COMPLEXES WITH WHEAT SERINE 1BCR 26
JRNL TITL 2 CARBOXYPEPTIDASE II 1BCR 27
JRNL REF TO BE PUBLISHED REF NOW ASSIGNED AS 1BCR 28
JRNL REFN 0353 1BCR 29
REMARK 1 1BCR 30
REMARK 1 REFERENCE 1 1BCR 31
REMARK 1 AUTH T.L.BULLOCK,B.BRANCHAUD,S.J.REMINGTON 1BCR 32
REMARK 1 TITL STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH 1BCR 33
REMARK 1 TITL 2 WHEAT SERINE CARBOXYPEPTIDASE AT 2.0 ANGSTROM 1BCR 34
REMARK 1 TITL 3 RESOLUTION 1BCR 35
REMARK 1 REF BIOCHEMISTRY V. 33 11127 1994 1BCR 36
REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 0033 1BCR 37
REMARK 1 REFERENCE 2 1BCR 38
REMARK 1 AUTH D.I.LIAO,K.BREDDAM,R.M.SWEET,T.BULLOCK, 1BCR 39
REMARK 1 AUTH 2 S.J.REMINGTON 1BCR 40
REMARK 1 TITL REFINED ATOMIC MODEL OF WHEAT SERINE 1BCR 41
REMARK 1 TITL 2 CARBOXYPEPTIDASE II AT 2.2 ANGSTROM RESOLUTION 1BCR 42
REMARK 1 REF BIOCHEMISTRY V. 31 9796 1992 1BCR 43
REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 0033 1BCR 44
REMARK 2 1BCR 45
REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 1BCR 46
REMARK 3 1BCR 47
REMARK 3 REFINEMENT. 1BCR 48
REMARK 3 PROGRAM : TNT 1BCR 49
REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS 1BCR 50
REMARK 3 1BCR 51
REMARK 3 MODEL QUALITY. 1BCR 52
REMARK 3 R VALUE (NO SIGMA CUTOFF) : 0.162 1BCR 53
REMARK 3 1BCR 54
REMARK 3 DATA USED IN REFINEMENT. 1BCR 55
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.5 1BCR 56
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 21. 1BCR 57
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 1BCR 58
REMARK 3 NUMBER OF REFLECTIONS : 29444 1BCR 59
REMARK 3 1BCR 60
REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1BCR 61
REMARK 3 PROTEIN ATOMS : 3187 1BCR 62
REMARK 3 NUCLEIC ACID ATOMS : 0 1BCR 63
REMARK 3 HETEROGEN ATOMS : 302 1BCR 64
REMARK 3 SOLVENT ATOMS : 192 1BCR 65
REMARK 3 1BCR 66
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT 1BCR 67
REMARK 3 BOND LENGTHS (A) : 0.016 ; ; 1BCR 68
REMARK 3 BOND ANGLES (DEGREES) : 2.53 ; ; 1BCR 69
REMARK 3 GENERAL PLANES (A) : 0.019 ; ; 1BCR 70
REMARK 3 1BCR 71
REMARK 3 DATA COLLECTION. 1BCR 72
REMARK 3 NUMBER OF UNIQUE REFLECTIONS 29444 1BCR 73
REMARK 3 RESOLUTION RANGE 21.0 - 2.5 ANGSTROMS 1BCR 74
REMARK 3 COMPLETENESS OF DATA 87. % 1BCR 75
REMARK 3 REJECTION CRITERIA 0. SIGMA(I) 1BCR 76
REMARK 3 1BCR 77
REMARK 3 BOND DISTANCE 0.016(0.020) 1BCR 78
REMARK 3 PHOSPHATE BOND DISTANCE (3) 1BCR 79
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.019(0.020) 1BCR 80
REMARK 3 MULTIPLE TORSION CONTACT 0.024(0.1) 1BCR 81
REMARK 3 STAGGERED 17.9(15) 1BCR 82
REMARK 4 1BCR 83
REMARK 4 RESIDUES GLU A 24, ARG A 74, LYS A 163, ARG B 282, 1BCR 84
REMARK 4 ASN B 297, THR B 293, AND GLN B 375A HAVE INCOMPLETE SIDE 1BCR 85
REMARK 4 CHAIN ATOMS. 1BCR 86
REMARK 5 1BCR 87
REMARK 5 SITE 1BCR 88
REMARK 5 SITE_IDENTIFIER: CAT 1BCR 89
REMARK 5 THREE RESIDUES FORMING THE CATALYTIC CENTER. 1BCR 90
REMARK 6 1BCR 91
REMARK 6 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED 1BCR 92
REMARK 6 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE 1BCR 93
REMARK 6 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL 1BCR 94
REMARK 6 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE 1BCR 95
REMARK 6 NUMBER; I=INSERTION CODE): 1BCR 96
REMARK 6 1BCR 97
REMARK 6 M RES CSSEQI 1BCR 98
REMARK 6 0 HOH 176 DISTANCE = 5.28 ANGSTROMS 1BCR 99
REMARK 6 0 HOH 191 DISTANCE = 7.31 ANGSTROMS 1BCR 100
REMARK 18 1BCR 101
REMARK 18 EXPERIMENTAL DETAILS. 1BCR 102
REMARK 18 TEMPERATURE : 290 K 1BCR 103
REMARK 18 MONOCHROMATIC (Y/N) : Y 1BCR 104
REMARK 18 LAUE (Y/N) : N 1BCR 105
REMARK 18 WAVELENGTH OR RANGE (A) : 1.54 1BCR 106
REMARK 18 MONOCHROMATOR : GRAPHITE 1BCR 107
REMARK 18 DETECTOR TYPE : IMAGE PLATE/ R-AXIS 1BCR 108
REMARK 18 INTENSITY-INTEGRATION SOFTWARE : R-AXIS 1BCR 109
REMARK 18 DATA REDUNDANCY : 2.23 1BCR 110
REMARK 18 MERGING R VALUE (INTENSITY) : 0.054 1BCR 111
REMARK 999 1BCR 112
REMARK 999 SEQUENCE 1BCR 113
REMARK 999 MODUSR: 1BCR SER A 146A THE OG ATOM IS LINKED VIA A 1BCR 114
REMARK 999 HEMIACETAL BOND TO THE ANTIPAIN MOLECULE 1BCR 115
REMARK 999 1BCR 116
REMARK 999 FOR CHAIN "A" - 5 N-TERMINAL RESIDUES NOT IN ATOMS LIST 1BCR 117
REMARK 999 1BCR 118
REMARK 999 FOR CHAIN "A" - 4 C-TERMINAL RESIDUES NOT IN ATOMS LIST 1BCR 119
REMARK 999 1BCR 120
REMARK 999 FOR CHAIN "B" - 2 N-TERMINAL RESIDUES NOT IN ATOMS LIST 1BCR 121
REMARK 999 1BCR 122
REMARK 999 FOR CHAIN "B" - 6 C-TERMINAL RESIDUES NOT IN ATOMS LIST 1BCR 123
DBREF 1BCR A -4 247 SWS P08819 CBP2_WHEAT 6 259 1BCR 124
DBREF 1BCR B 264 422 SWS P08819 CBP2_WHEAT 266 417 1BCR 125
SEQRES 1 A 263 VAL GLU PRO SER GLY HIS ALA ALA ASP ARG ILE ALA ARG 1BCR 126
SEQRES 2 A 263 LEU PRO GLY GLN PRO ALA VAL ASP PHE ASP MET TYR SER 1BCR 127
SEQRES 3 A 263 GLY TYR ILE THR VAL ASP GLU GLY ALA GLY ARG SER LEU 1BCR 128
SEQRES 4 A 263 PHE TYR LEU LEU GLN GLU ALA PRO GLU ASP ALA GLN PRO 1BCR 129
SEQRES 5 A 263 ALA PRO LEU VAL LEU TRP LEU ASN GLY GLY PRO GLY CYS 1BCR 130
SEQRES 6 A 263 SER SER VAL ALA TYR GLY ALA SER GLU GLU LEU GLY ALA 1BCR 131
SEQRES 7 A 263 PHE ARG VAL LYS PRO ARG GLY ALA GLY LEU VAL LEU ASN 1BCR 132
SEQRES 8 A 263 GLU TYR ARG TRP ASN LYS VAL ALA ASN VAL LEU PHE LEU 1BCR 133
SEQRES 9 A 263 ASP SER PRO ALA GLY VAL GLY PHE SER TYR THR ASN THR 1BCR 134
SEQRES 10 A 263 SER SER ASP ILE TYR THR SER GLY ASP ASN ARG THR ALA 1BCR 135
SEQRES 11 A 263 HIS ASP SER TYR ALA PHE LEU ALA LYS TRP PHE GLU ARG 1BCR 136
SEQRES 12 A 263 PHE PRO HIS TYR LYS TYR ARG ASP PHE TYR ILE ALA GLY 1BCR 137
SEQRES 13 A 263 GLU SER TYR ALA GLY HIS TYR VAL PRO GLU LEU SER GLN 1BCR 138
SEQRES 14 A 263 LEU VAL HIS ARG SER LYS ASN PRO VAL ILE ASN LEU LYS 1BCR 139
SEQRES 15 A 263 GLY PHE MET VAL GLY ASN GLY LEU ILE ASP ASP TYR HIS 1BCR 140
SEQRES 16 A 263 ASP TYR VAL GLY THR PHE GLU PHE TRP TRP ASN HIS GLY 1BCR 141
SEQRES 17 A 263 ILE VAL SER ASP ASP THR TYR ARG ARG LEU LYS GLU ALA 1BCR 142
SEQRES 18 A 263 CYS LEU HIS ASP SER PHE ILE HIS PRO SER PRO ALA CYS 1BCR 143
SEQRES 19 A 263 ASP ALA ALA THR ASP VAL ALA THR ALA GLU GLN GLY ASN 1BCR 144
SEQRES 20 A 263 ILE ASP MET TYR SER LEU TYR THR PRO VAL CYS ASN ILE 1BCR 145
SEQRES 21 A 263 THR SER SER 1BCR 146
SEQRES 1 B 160 THR GLY SER TYR ASP PRO CYS THR GLU ARG TYR SER THR 1BCR 147
SEQRES 2 B 160 ALA TYR TYR ASN ARG ARG ASP VAL GLN MET ALA LEU HIS 1BCR 148
SEQRES 3 B 160 ALA ASN VAL THR GLY ALA MET ASN TYR THR TRP ALA THR 1BCR 149
SEQRES 4 B 160 CYS SER ASP THR ILE ASN THR HIS TRP HIS ASP ALA PRO 1BCR 150
SEQRES 5 B 160 ARG SER MET LEU PRO ILE TYR ARG GLU LEU ILE ALA ALA 1BCR 151
SEQRES 6 B 160 GLY LEU ARG ILE TRP VAL PHE SER GLY ASP THR ASP ALA 1BCR 152
SEQRES 7 B 160 VAL VAL PRO LEU THR ALA THR ARG TYR SER ILE GLY ALA 1BCR 153
SEQRES 8 B 160 LEU GLY LEU PRO THR THR THR SER TRP TYR PRO TRP TYR 1BCR 154
SEQRES 9 B 160 ASP ASP GLN GLU VAL GLY GLY TRP SER GLN VAL TYR LYS 1BCR 155
SEQRES 10 B 160 GLY LEU THR LEU VAL SER VAL ARG GLY ALA GLY HIS GLU 1BCR 156
SEQRES 11 B 160 VAL PRO LEU HIS ARG PRO ARG GLN ALA LEU VAL LEU PHE 1BCR 157
SEQRES 12 B 160 GLN TYR PHE LEU GLN GLY LYS PRO MET PRO GLY GLN THR 1BCR 158
SEQRES 13 B 160 LYS ASN ALA THR 1BCR 159
SEQRES 1 D 1 ARG 1BCR 160
FTNOTE 1 1BCR 161
FTNOTE 1 CIS PROLINE - PRO A 43 1BCR 162
FTNOTE 2 1BCR 163
FTNOTE 2 CIS PROLINE - PRO A 54 1BCR 164
FTNOTE 3 1BCR 165
FTNOTE 3 CIS PROLINE - PRO A 96 1BCR 166
HET AIP 501 18 ANTIPAIN 1BCR 167
HET NAG 1131 14 N-ACETYL-D-GLUCOSAMINE 1BCR 168
HET FUC 105 10 FUCOSE 1BCR 169
HET NAG 1051 14 N-ACETYL-D-GLUCOSAMINE 1BCR 170
HET NAG 1052 14 N-ACETYL-D-GLUCOSAMINE 1BCR 171
HET NAG 2911 14 N-ACETYL-D-GLUCOSAMINE 1BCR 172
HET NAG 2912 14 N-ACETYL-D-GLUCOSAMINE 1BCR 173
FORMUL 4 AIP C27 H44 N10 O6 1BCR 174
FORMUL 5 NAG 5(C8 H15 N1 O6) 1BCR 175
FORMUL 6 FUC C6 H12 O6 1BCR 176
FORMUL 7 HOH *192(H2 O1) 1BCR 177
HELIX 1 1 GLU A 39 ALA A 41 5 1BCR 178
HELIX 2 2 GLY A 61 GLU A 64 1 1BCR 179
HELIX 3 3 PRO A 73 GLY A 75 5 1BCR 180
HELIX 4 4 TRP A 84 LYS A 86 5 1BCR 181
HELIX 5 5 SER A 107 TYR A 111 5 1BCR 182
HELIX 6 6 ASP A 112C ARG A 129 1 1BCR 183
HELIX 7 7 PRO A 131 TYR A 133 5 1BCR 184
HELIX 8 8 SER A 146 SER A 162 5 1BCR 185
HELIX 9 9 ASP A 181 HIS A 195 1 1BCR 186
HELIX 10 10 ASP A 200 CYS A 210 1 1BCR 187
HELIX 11 11 PRO A 220 GLN A 233 1 1BCR 188
HELIX 12 12 THR B 271 ASN B 280 1 1BCR 189
HELIX 13 13 ARG B 282 LEU B 288 1 1BCR 190
HELIX 14 14 ASP B 303B HIS B 308 1 1BCR 191
HELIX 15 15 LEU B 314 ALA B 323 1 1BCR 192
HELIX 16 16 LEU B 343 LEU B 353 1 1BCR 193
HELIX 17 17 VAL B 399 HIS B 402 1 1BCR 194
HELIX 18 18 PRO B 404 GLN B 416 1 1BCR 195
SHEET 1 A10 TYR B 370 ASP B 374 0 1BCR 196
SHEET 2 A10 GLU B 376 TYR B 384 -1 N SER B 381 O TYR B 370 1BCR 197
SHEET 3 A10 LEU B 387 VAL B 392 -1 N LEU B 389 O GLN B 382 1BCR 198
SHEET 4 A10 ARG B 329 GLY B 335 1 N VAL B 332 O THR B 388 1BCR 199
SHEET 5 A10 ASN A 168 GLY A 175 1 N PHE A 172 O ARG B 329 1BCR 200
SHEET 6 A10 ASP A 139 GLU A 145 1 N PHE A 140 O ASN A 168 1BCR 201
SHEET 7 A10 LEU A 46 LEU A 50 1 N LEU A 46 O TYR A 141 1BCR 202
SHEET 8 A10 ASN A 89 LEU A 93 1 N ASN A 89 O VAL A 47 1BCR 203
SHEET 9 A10 ARG A 28 GLN A 35 -1 N GLN A 35 O VAL A 90 1BCR 204
SHEET 10 A10 MET A 16 ASP A 23A-1 N ASP A 23A O ARG A 28 1BCR 205
SHEET 1 B 2 PHE A 69 VAL A 71 0 1BCR 206
SHEET 2 B 2 LEU A 77 LEU A 79 -1 N VAL A 78 O ARG A 70 1BCR 207
SSBOND 1 CYS A 56 CYS B 303 1BCR 208
SSBOND 2 CYS A 210 CYS A 222 1BCR 209
SSBOND 3 CYS A 246 CYS B 268 1BCR 210
SITE 1 CAT 3 ASP B 338 HIS B 397 SER A 146 1BCR 211
CRYST1 98.400 98.400 209.500 90.00 90.00 90.00 P 41 21 2 16 1BCR 212
ORIGX1 1.000000 0.000000 0.000000 0.00000 1BCR 213
ORIGX2 0.000000 1.000000 0.000000 0.00000 1BCR 214
ORIGX3 0.000000 0.000000 1.000000 0.00000 1BCR 215
SCALE1 0.010163 0.000000 0.000000 0.00000 1BCR 216
SCALE2 0.000000 0.010163 0.000000 0.00000 1BCR 217
SCALE3 0.000000 0.000000 0.004773 0.00000 1BCR 218 |