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HEADER HYDROLASE (CARBOXYLIC ESTERASE) 11-JUL-95 1LBT 1LBT 2
TITLE LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL HYDROLASE) 1LBT 3
COMPND MOL_ID: 1; 1LBT 4
COMPND 2 MOLECULE: LIPASE B; 1LBT 5
COMPND 3 CHAIN: NULL; 1LBT 6
COMPND 4 SYNONYM: TRIACYLGLYCEROL HYDROLASE; 1LBT 7
COMPND 5 EC: 3.1.1.3; 1LBT 8
COMPND 6 HETEROGEN: TWEEN 80 (ESTER SUBSTRATE); 1LBT 9
COMPND 7 HETEROGEN: N-ACETYL-D-GLUCOSAMINE 1LBT 10
SOURCE MOL_ID: 1; 1LBT 11
SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA ANTARCTICA; 1LBT 12
SOURCE 3 ORGANISM_COMMON: YEAST 1LBT 13
EXPDTA X-RAY DIFFRACTION 1LBT 14
AUTHOR J.UPPENBERG,T.A.JONES 1LBT 15
REVDAT 1 15-OCT-95 1LBT 0 1LBT 16
JRNL AUTH J.UPPENBERG,N.OEHRNER,M.NORIN,K.HULT,G.J.KLEYWEGT, 1LBT 17
JRNL AUTH 2 S.PATKAR,V.WAAGEN,T.ANTHONSEN,T.A.JONES 1LBT 18
JRNL TITL CRYSTALLOGRAPHIC AND MOLECULAR MODELLING STUDIES OF 1LBT 19
JRNL TITL 2 LIPASE B FROM CANDIDA ANTARCTICA REVEAL A 1LBT 20
JRNL TITL 3 STEREOSPECIFICITY POCKET FOR SECONDARY ALCOHOLS 1LBT 21
JRNL REF TO BE PUBLISHED REF NOW ASSIGNED AS 1LBT 22
JRNL REFN 0353 1LBT 23
REMARK 1 1LBT 24
REMARK 1 REFERENCE 1 1LBT 25
REMARK 1 AUTH J.UPPENBERG,S.PATKAR,T.BERGFORS,T.A.JONES 1LBT 26
REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY STUDIES OF 1LBT 27
REMARK 1 TITL 2 LIPASE B FROM CANDIDA ANTARCTICA 1LBT 28
REMARK 1 REF J.MOL.BIOL. V. 235 790 1994 1LBT 29
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 1LBT 30
REMARK 1 REFERENCE 2 1LBT 31
REMARK 1 AUTH J.UPPENBERG,M.T.HANSEN,S.PATKAR,T.A.JONES 1LBT 32
REMARK 1 TITL THE SEQUENCE, CRYSTAL STRUCTURE DETERMINATION AND 1LBT 33
REMARK 1 TITL 2 REFINEMENT OF TWO CRYSTAL FORMS OF LIPASE B FROM 1LBT 34
REMARK 1 TITL 3 CANDIDA ANTARCTICA 1LBT 35
REMARK 1 REF STRUCTURE (LONDON) V. 2 293 1994 1LBT 36
REMARK 1 REFN ASTM STRUE6 UK ISSN 0969-2126 2005 1LBT 37
REMARK 2 1LBT 38
REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 1LBT 39
REMARK 3 1LBT 40
REMARK 3 REFINEMENT. 1LBT 41
REMARK 3 PROGRAM X-PLOR 3.1 1LBT 42
REMARK 3 AUTHORS BRUNGER 1LBT 43
REMARK 3 R VALUE 0.172 1LBT 44
REMARK 3 FREE R VALUE 0.193 1LBT 45
REMARK 3 MEAN B VALUE 19.5 ANGSTROMS**2 1LBT 46
REMARK 3 RMSD BOND DISTANCES 0.007 ANGSTROMS 1LBT 47
REMARK 3 RMSD BOND ANGLES 1.4 DEGREES 1LBT 48
REMARK 3 RMSD DIHEDRAL ANGLES 23.8 DEGREES 1LBT 49
REMARK 3 RMSD IMPROPER ANGLES 1.3 DEGREES 1LBT 50
REMARK 3 1LBT 51
REMARK 3 NUMBER OF REFLECTIONS 25854 1LBT 52
REMARK 3 RESOLUTION RANGE 7.5 - 2.5 ANGSTROMS 1LBT 53
REMARK 3 DATA CUTOFF 2.0 SIGMA(F) 1LBT 54
REMARK 3 1LBT 55
REMARK 3 DATA COLLECTION. 1LBT 56
REMARK 3 NUMBER OF UNIQUE REFLECTIONS 26677 1LBT 57
REMARK 3 RESOLUTION RANGE 50.0 - 2.5 ANGSTROMS 1LBT 58
REMARK 3 COMPLETENESS OF DATA 83. % 1LBT 59
REMARK 3 REJECTION CRITERIA 0.0 SIGMA(I OR F) 1LBT 60
REMARK 3 1LBT 61
REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1LBT 62
REMARK 3 NUMBER OF PROTEIN ATOMS 2324 1LBT 63
REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1LBT 64
REMARK 3 NUMBER OF HETEROGEN ATOMS 64 1LBT 65
REMARK 3 NUMBER OF SOLVENT ATOMS 155 1LBT 66
REMARK 4 1LBT 67
REMARK 4 SITE 1LBT 68
REMARK 4 SITE_IDENTIFIER: CT 1LBT 69
REMARK 4 CATALYTIC TRIAD. 1LBT 70
REMARK 5 1LBT 71
REMARK 5 MTRIX 1LBT 72
REMARK 5 THE TRANSFORMATIONS PRESENTED ON MTRIX RECORDS BELOW 1LBT 73
REMARK 5 DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG THE 1LBT 74
REMARK 5 VARIOUS DOMAINS IN THIS ENTRY. APPLYING THE APPROPRIATE 1LBT 75
REMARK 5 MTRIX TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL 1LBT 76
REMARK 5 YIELD APPROXIMATE COORDINATES FOR THE RESIDUES LISTED 1LBT 77
REMARK 5 SECOND. 1LBT 78
REMARK 5 1LBT 79
REMARK 5 APPLIED TO TRANSFORMED TO 1LBT 80
REMARK 5 MTRIX RESIDUES RESIDUES RMSD 1LBT 81
REMARK 5 M1 A 1 .. A 317 ? 1 .. ? 317 1LBT 82
REMARK 18 1LBT 83
REMARK 18 EXPERIMENTAL DETAILS. 1LBT 84
REMARK 18 DATE OF DATA COLLECTION : 18-JUN-90 1LBT 85
REMARK 18 MONOCHROMATIC (Y/N) : Y 1LBT 86
REMARK 18 LAUE (Y/N) : N 1LBT 87
REMARK 18 WAVELENGTH OR RANGE (A) : 1.5418 1LBT 88
REMARK 18 DETECTOR TYPE : MARK III 1LBT 89
REMARK 18 DETECTOR MANUFACTURER : SAN DIEGO MULTIWIRE 1LBT 90
REMARK 18 INTENSITY-INTEGRATION SOFTWARE : MARK III, SDMS 1LBT 91
REMARK 18 DATA REDUNDANCY : 1.7 1LBT 92
REMARK 18 MERGING R VALUE (INTENSITY) : 0.041 1LBT 93
REMARK 19 1LBT 94
REMARK 19 SOLVENT CONTENT (VS) : 66. % 1LBT 95
REMARK 999 1LBT 96
REMARK 999 SEQUENCE DATABASE 1LBT 97
REMARK 999 GENE BANK: CALIPASB 1LBT 98
SEQRES 1 317 LEU PRO SER GLY SER ASP PRO ALA PHE SER GLN PRO LYS 1LBT 99
SEQRES 2 317 SER VAL LEU ASP ALA GLY LEU THR CYS GLN GLY ALA SER 1LBT 100
SEQRES 3 317 PRO SER SER VAL SER LYS PRO ILE LEU LEU VAL PRO GLY 1LBT 101
SEQRES 4 317 THR GLY THR THR GLY PRO GLN SER PHE ASP SER ASN TRP 1LBT 102
SEQRES 5 317 ILE PRO LEU SER THR GLN LEU GLY TYR THR PRO CYS TRP 1LBT 103
SEQRES 6 317 ILE SER PRO PRO PRO PHE MET LEU ASN ASP THR GLN VAL 1LBT 104
SEQRES 7 317 ASN THR GLU TYR MET VAL ASN ALA ILE THR ALA LEU TYR 1LBT 105
SEQRES 8 317 ALA GLY SER GLY ASN ASN LYS LEU PRO VAL LEU THR TRP 1LBT 106
SEQRES 9 317 SER GLN GLY GLY LEU VAL ALA GLN TRP GLY LEU THR PHE 1LBT 107
SEQRES 10 317 PHE PRO SER ILE ARG SER LYS VAL ASP ARG LEU MET ALA 1LBT 108
SEQRES 11 317 PHE ALA PRO ASP TYR LYS GLY THR VAL LEU ALA GLY PRO 1LBT 109
SEQRES 12 317 LEU ASP ALA LEU ALA VAL SER ALA PRO SER VAL TRP GLN 1LBT 110
SEQRES 13 317 GLN THR THR GLY SER ALA LEU THR THR ALA LEU ARG ASN 1LBT 111
SEQRES 14 317 ALA GLY GLY LEU THR GLN ILE VAL PRO THR THR ASN LEU 1LBT 112
SEQRES 15 317 TYR SER ALA THR ASP GLU ILE VAL GLN PRO GLN VAL SER 1LBT 113
SEQRES 16 317 ASN SER PRO LEU ASP SER SER TYR LEU PHE ASN GLY LYS 1LBT 114
SEQRES 17 317 ASN VAL GLN ALA GLN ALA VAL CYS GLY PRO LEU PHE VAL 1LBT 115
SEQRES 18 317 ILE ASP HIS ALA GLY SER LEU THR SER GLN PHE SER TYR 1LBT 116
SEQRES 19 317 VAL VAL GLY ARG SER ALA LEU ARG SER THR THR GLY GLN 1LBT 117
SEQRES 20 317 ALA ARG SER ALA ASP TYR GLY ILE THR ASP CYS ASN PRO 1LBT 118
SEQRES 21 317 LEU PRO ALA ASN ASP LEU THR PRO GLU GLN LYS VAL ALA 1LBT 119
SEQRES 22 317 ALA ALA ALA LEU LEU ALA PRO ALA ALA ALA ALA ILE VAL 1LBT 120
SEQRES 23 317 ALA GLY PRO LYS GLN ASN CYS GLU PRO ASP LEU MET PRO 1LBT 121
SEQRES 24 317 TYR ALA ARG PRO PHE ALA VAL GLY LYS ARG THR CYS SER 1LBT 122
SEQRES 25 317 GLY ILE VAL THR PRO 1LBT 123
FTNOTE 1 1LBT 124
FTNOTE 1 CIS PROLINE - PRO 70 1LBT 125
FTNOTE 2 1LBT 126
FTNOTE 2 CIS PROLINE - PRO 192 1LBT 127
HET NAG 401 14 N-ACETYL-D-GLUCOSAMINE 1LBT 128
HET NAG 402 14 N-ACETYL-D-GLUCOSAMINE 1LBT 129
HET T80 900 36 METHYLPENTA(OXYETHYL) HEPTADECANATE 1LBT 130
FORMUL 2 NAG 2(C8 H15 N1 O6) 1LBT 131
FORMUL 3 T80 C29 H58 O7 1LBT 132
FORMUL 4 HOH *155(H2 O1) 1LBT 133
HELIX 1 A1 LYS 13 ALA 18 1 1LBT 134
HELIX 2 A2 GLY 44 THR 57 1 1LBT 135
HELIX 3 A3 THR 76 GLY 93 1 1LBT 136
HELIX 4 A4 GLN 106 PHE 117 1 1LBT 137
HELIX 5 A5 GLY 142 ALA 146 1 1LBT 138
HELIX 6 A6 PRO 152 GLN 156 1 1LBT 139
HELIX 7 A7 ALA 162 ASN 169 1 1LBT 140
HELIX 8 A8 ALA 212 CYS 216 1 1LBT 141
HELIX 9 A9 GLY 226 ARG 242 1 1LBT 142
HELIX 10 A10 PRO 268 ALA 287 1 1LBT 143
HELIX 11 TH1 PRO 119 ILE 121 5 1LBT 144
HELIX 12 TH2 VAL 139 ALA 141 5 1LBT 145
HELIX 13 TH3 SER 250 ASP 252 5 1LBT 146
HELIX 14 TH4 ILE 255 ASP 257 5 1LBT 147
HELIX 15 TH5 ARG 302 PHE 304 5 1LBT 148
HELIX 16 P1 PRO 68 PRO 70 10 1LBT 149
SHEET 1 S1 7 LEU 20 CYS 22 0 1LBT 150
SHEET 2 S1 7 THR 62 ILE 66 -1 1LBT 151
SHEET 3 S1 7 PRO 33 VAL 37 1 1LBT 152
SHEET 4 S1 7 LEU 99 TRP 104 1 1LBT 153
SHEET 5 S1 7 VAL 125 PHE 131 1 1LBT 154
SHEET 6 S1 7 THR 179 TYR 183 1 1LBT 155
SHEET 7 S1 7 LYS 208 GLN 211 1 1LBT 156
SHEET 1 S2 2 ARG 309 THR 310 0 1LBT 157
SHEET 2 S2 2 GLY 313 ILE 314 -1 1LBT 158
TURN 1 T1 SER 26 SER 29 TYPE I 1LBT 159
TURN 2 T2 GLY 39 THR 42 TYPE II 1LBT 160
TURN 3 T3 ASP 134 GLY 137 TYPE I 1LBT 161
TURN 4 T4 THR 158 SER 161 TYPE II 1LBT 162
TURN 5 T5 SER 184 ASP 187 TYPE I 1LBT 163
TURN 6 T6 SER 197 ASP 200 TYPE III 1LBT 164
TURN 7 T7 LEU 204 GLY 207 TYPE II (NO GLY AT I 2) 1LBT 165
TURN 8 T8 GLY 217 PHE 220 TYPE I 1LBT 166
TURN 9 T9 ALA 263 LEU 266 TYPE I 1LBT 167
TURN 10 T10 THR 310 GLY 313 TYPE III 1LBT 168
SSBOND 1 CYS 22 CYS 64 1LBT 169
SSBOND 2 CYS 216 CYS 258 1LBT 170
SSBOND 3 CYS 293 CYS 311 1LBT 171
SITE 1 CT 3 SER 105 ASP 187 HIS 224 1LBT 172
CRYST1 95.100 50.200 99.500 90.00 90.60 90.00 P 21 4 1LBT 173
ORIGX1 1.000000 0.000000 0.000000 0.00000 1LBT 174
ORIGX2 0.000000 1.000000 0.000000 0.00000 1LBT 175
ORIGX3 0.000000 0.000000 1.000000 0.00000 1LBT 176
SCALE1 0.010515 0.000000 0.000110 0.00000 1LBT 177
SCALE2 0.000000 0.019920 0.000000 0.00000 1LBT 178
SCALE3 0.000000 0.000000 0.010051 0.00000 1LBT 179
MTRIX1 1 -0.033200 0.007500 -0.999400 46.86330 1LBT 180
MTRIX2 1 -0.005700 -1.000000 -0.007300 48.28900 1LBT 181
MTRIX3 1 -0.999400 0.005500 0.033200 49.58020 1LBT 182 |