HEADER HYDROLASE(CARBOXYLIC ESTERASE) 28-FEB-94 1TCA 1TCA 2 COMPND LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL HYDROLASE) 1TCA 3 SOURCE YEAST (CANDIDA ANTARCTICA, FORM B) 1TCA 4 AUTHOR J.UPPENBERG,T.A.JONES 1TCA 5 REVDAT 1 31-MAY-94 1TCA 0 1TCA 6 JRNL AUTH J.UPPENBERG,M.T.HANSEN,S.PATKAR,T.A.JONES 1TCA 7 JRNL TITL THE SEQUENCE, CRYSTAL STRUCTURE DETERMINATION AND 1TCA 8 JRNL TITL 2 REFINEMENT OF TWO CRYSTAL FORMS OF LIPASE B FROM 1TCA 9 JRNL TITL 3 CANDIDA ANTARCTICA 1TCA 10 JRNL REF STRUCTURE V. 2 293 1994 1TCA 11 JRNL REFN ASTM UK ISSN 0969-2126 2005 1TCA 12 REMARK 1 1TCA 13 REMARK 1 REFERENCE 1 1TCA 14 REMARK 1 AUTH J.UPPENBERG,S.PATKAR,T.BERGFORS,T.A.JONES 1TCA 15 REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY STUDIES OF 1TCA 16 REMARK 1 TITL 2 LIPASE B FROM CANDIDA ANTARCTICA 1TCA 17 REMARK 1 REF J.MOL.BIOL. V. 235 790 1994 1TCA 18 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 1TCA 19 REMARK 2 1TCA 20 REMARK 2 RESOLUTION. 1.55 ANGSTROMS. 1TCA 21 REMARK 3 1TCA 22 REMARK 3 REFINEMENT. 1TCA 23 REMARK 3 PROGRAM X-PLOR 1TCA 24 REMARK 3 AUTHORS BRUNGER 1TCA 25 REMARK 3 R VALUE 0.157 1TCA 26 REMARK 3 RMSD BOND DISTANCES 0.007 ANGSTROMS 1TCA 27 REMARK 3 RMSD BOND ANGLES 1.1 DEGREES 1TCA 28 REMARK 3 1TCA 29 REMARK 3 NUMBER OF REFLECTIONS 37486 1TCA 30 REMARK 3 RESOLUTION RANGE 7.5 - 1.55 ANGSTROMS 1TCA 31 REMARK 3 DATA CUTOFF 2.0 SIGMA(F) 1TCA 32 REMARK 3 PERCENT COMPLETION 95. 1TCA 33 REMARK 3 1TCA 34 REMARK 3 NUMBER OF PROTEIN ATOMS 2324 1TCA 35 REMARK 3 NUMBER OF SOLVENT ATOMS 286 1TCA 36 REMARK 4 1TCA 37 REMARK 4 THE PUTATIVE CATALYTIC SITE CONSISTS OF A SERINE TRIAD AND 1TCA 38 REMARK 4 HAS THE IDENTIFIER CAT IN THIS FORM. 1TCA 39 REMARK 5 1TCA 40 REMARK 5 THIS ENTRY IS ONE OF THREE ENTRIES ASSOCIATED WITH THE JRNL 1TCA 41 REMARK 5 REFERENCE ABOVE, WHICH DESCRIBES THREE DIFFERENT STRUCTURES 1TCA 42 REMARK 5 IN TWO CRYSTAL FORMS. THE OTHER STRUCTURES CAN BE FOUND IN 1TCA 43 REMARK 5 PROTEIN DATA BANK ENTRIES 1TCB AND 1TCC. 1TCA 44 REMARK 6 1TCA 45 REMARK 6 THERE IS ESSENTIALLY NO ELECTRON DENSITY FOR THE FOLLOWING 1TCA 46 REMARK 6 SIDE CHAIN ATOMS: 1TCA 47 REMARK 6 LYS 13: CE, NZ 1TCA 48 REMARK 6 LYS 32: CE 1TCA 49 REMARK 6 ARG 242: CD, NE, NH2 1TCA 50 REMARK 6 ARG 249: CD, NE, CZ, NH1, NH2 1TCA 51 REMARK 6 ILE 255: CD1 1TCA 52 REMARK 6 THR 256: CG2 1TCA 53 REMARK 6 GLU 269: CG, CD, OE1, OE2 1TCA 54 REMARK 6 ARG 309: NH2 1TCA 55 REMARK 7 1TCA 56 REMARK 7 THE SEQUENCE HAS NOT BEEN REPORTED. IT WAS DERIVED FROM 1TCA 57 REMARK 7 THE DNA SEQUENCE OF J.UPPENBERG ET AL., 1994, LISTED IN 1TCA 58 REMARK 7 THE JRNL REFERENCE ABOVE. 1TCA 59 SEQRES 1 317 LEU PRO SER GLY SER ASP PRO ALA PHE SER GLN PRO LYS 1TCA 60 SEQRES 2 317 SER VAL LEU ASP ALA GLY LEU THR CYS GLN GLY ALA SER 1TCA 61 SEQRES 3 317 PRO SER SER VAL SER LYS PRO ILE LEU LEU VAL PRO GLY 1TCA 62 SEQRES 4 317 THR GLY THR THR GLY PRO GLN SER PHE ASP SER ASN TRP 1TCA 63 SEQRES 5 317 ILE PRO LEU SER THR GLN LEU GLY TYR THR PRO CYS TRP 1TCA 64 SEQRES 6 317 ILE SER PRO PRO PRO PHE MET LEU ASN ASP THR GLN VAL 1TCA 65 SEQRES 7 317 ASN THR GLU TYR MET VAL ASN ALA ILE THR ALA LEU TYR 1TCA 66 SEQRES 8 317 ALA GLY SER GLY ASN ASN LYS LEU PRO VAL LEU THR TRP 1TCA 67 SEQRES 9 317 SER GLN GLY GLY LEU VAL ALA GLN TRP GLY LEU THR PHE 1TCA 68 SEQRES 10 317 PHE PRO SER ILE ARG SER LYS VAL ASP ARG LEU MET ALA 1TCA 69 SEQRES 11 317 PHE ALA PRO ASP TYR LYS GLY THR VAL LEU ALA GLY PRO 1TCA 70 SEQRES 12 317 LEU ASP ALA LEU ALA VAL SER ALA PRO SER VAL TRP GLN 1TCA 71 SEQRES 13 317 GLN THR THR GLY SER ALA LEU THR THR ALA LEU ARG ASN 1TCA 72 SEQRES 14 317 ALA GLY GLY LEU THR GLN ILE VAL PRO THR THR ASN LEU 1TCA 73 SEQRES 15 317 TYR SER ALA THR ASP GLU ILE VAL GLN PRO GLN VAL SER 1TCA 74 SEQRES 16 317 ASN SER PRO LEU ASP SER SER TYR LEU PHE ASN GLY LYS 1TCA 75 SEQRES 17 317 ASN VAL GLN ALA GLN ALA VAL CYS GLY PRO LEU PHE VAL 1TCA 76 SEQRES 18 317 ILE ASP HIS ALA GLY SER LEU THR SER GLN PHE SER TYR 1TCA 77 SEQRES 19 317 VAL VAL GLY ARG SER ALA LEU ARG SER THR THR GLY GLN 1TCA 78 SEQRES 20 317 ALA ARG SER ALA ASP TYR GLY ILE THR ASP CYS ASN PRO 1TCA 79 SEQRES 21 317 LEU PRO ALA ASN ASP LEU THR PRO GLU GLN LYS VAL ALA 1TCA 80 SEQRES 22 317 ALA ALA ALA LEU LEU ALA PRO ALA ALA ALA ALA ILE VAL 1TCA 81 SEQRES 23 317 ALA GLY PRO LYS GLN ASN CYS GLU PRO ASP LEU MET PRO 1TCA 82 SEQRES 24 317 TYR ALA ARG PRO PHE ALA VAL GLY LYS ARG THR CYS SER 1TCA 83 SEQRES 25 317 GLY ILE VAL THR PRO 1TCA 84 FTNOTE 1 1TCA 85 FTNOTE 1 CIS PROLINE - PRO 70 1TCA 86 FTNOTE 2 1TCA 87 FTNOTE 2 CIS PROLINE - PRO 192 1TCA 88 HET NAG 401 14 N-ACETYL-D-GLUCOSAMINE 1TCA 89 HET NAG 402 14 N-ACETYL-D-GLUCOSAMINE 1TCA 90 FORMUL 2 NAG 2(C8 H15 N1 O6) 1TCA 91 FORMUL 3 HOH *286(H2 O1) 1TCA 92 HELIX 1 A1 LYS 13 ALA 18 1 1TCA 93 HELIX 2 A2 GLY 44 THR 57 1 1TCA 94 HELIX 3 A3 THR 76 GLY 93 1 1TCA 95 HELIX 4 A4 GLN 106 PHE 117 1 1TCA 96 HELIX 5 A5 GLY 142 ALA 146 1 1TCA 97 HELIX 6 A6 PRO 152 GLN 156 1 1TCA 98 HELIX 7 A7 ALA 162 ASN 169 1 1TCA 99 HELIX 8 A8 ALA 212 CYS 216 1 1TCA 100 HELIX 9 A9 GLY 226 ARG 242 1 1TCA 101 HELIX 10 A10 PRO 268 ALA 287 1 1TCA 102 HELIX 11 TH1 PRO 119 ILE 121 5 1TCA 103 HELIX 12 TH2 VAL 139 ALA 141 5 1TCA 104 HELIX 13 TH3 SER 250 ASP 252 5 1TCA 105 HELIX 14 TH4 ILE 255 ASP 257 5 1TCA 106 HELIX 15 TH5 ARG 302 PHE 304 5 1TCA 107 HELIX 16 P1 PRO 68 PRO 70 10 1TCA 108 SHEET 1 S1 7 LEU 20 CYS 22 0 1TCA 109 SHEET 2 S1 7 THR 62 ILE 66 -1 1TCA 110 SHEET 3 S1 7 PRO 33 VAL 37 1 1TCA 111 SHEET 4 S1 7 LEU 99 TRP 104 1 1TCA 112 SHEET 5 S1 7 VAL 125 PHE 131 1 1TCA 113 SHEET 6 S1 7 THR 179 TYR 183 1 1TCA 114 SHEET 7 S1 7 LYS 208 GLN 211 1 1TCA 115 SHEET 1 S2 2 ARG 309 THR 310 0 1TCA 116 SHEET 2 S2 2 GLY 313 ILE 314 -1 1TCA 117 TURN 1 T1 SER 26 SER 29 TYPE I 1TCA 118 TURN 2 T2 GLY 39 THR 42 TYPE II 1TCA 119 TURN 3 T3 ASP 134 GLY 137 TYPE I 1TCA 120 TURN 4 T4 THR 158 SER 161 TYPE II 1TCA 121 TURN 5 T5 SER 184 ASP 187 TYPE I 1TCA 122 TURN 6 T6 SER 197 ASP 200 TYPE III 1TCA 123 TURN 7 T7 LEU 204 GLY 207 TYPE II (NO GLY AT I 2) 1TCA 124 TURN 8 T8 GLY 217 PHE 220 TYPE I 1TCA 125 TURN 9 T9 ALA 263 LEU 266 TYPE I 1TCA 126 TURN 10 T10 THR 310 GLY 313 TYPE III 1TCA 127 SSBOND 1 CYS 22 CYS 64 1TCA 128 SSBOND 2 CYS 216 CYS 258 1TCA 129 SSBOND 3 CYS 293 CYS 311 1TCA 130 SITE 1 CAT 3 SER 105 ASP 187 HIS 224 1TCA 131 CRYST1 62.100 46.700 92.100 90.00 90.00 90.00 P 21 21 21 4 1TCA 132 ORIGX1 1.000000 0.000000 0.000000 0.00000 1TCA 133 ORIGX2 0.000000 1.000000 0.000000 0.00000 1TCA 134 ORIGX3 0.000000 0.000000 1.000000 0.00000 1TCA 135 SCALE1 0.016103 0.000000 0.000000 0.00000 1TCA 136 SCALE2 0.000000 0.021413 0.000000 0.00000 1TCA 137 SCALE3 0.000000 0.000000 0.010858 0.00000 1TCA 138