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HEADER HYDROLASE(CARBOXYLIC ESTERASE) 06-DEC-93 1TIC 1TIC 2
COMPND LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL ACYLHYDROLASE) 1TIC 3
SOURCE (RHIZOPUS DELEMAR) 1TIC 4
AUTHOR U.DEREWENDA,L.SWENSON,R.GREEN,R.JOERGER,M.J.HAAS, 1TIC 5
AUTHOR 2 Z.S.DEREWENDA 1TIC 6
REVDAT 1 26-JAN-95 1TIC 0 1TIC 7
JRNL AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,P.M.KOBOS, 1TIC 8
JRNL AUTH 2 R.JOERGER,M.J.HAAS,Z.S.DEREWENDA 1TIC 9
JRNL TITL CONFORMATIONAL LABILITY OF LIPASES OBSERVED IN THE 1TIC 10
JRNL TITL 2 ABSENCE OF AN OIL-WATER INTERFACE: 1TIC 11
JRNL TITL 3 CRYSTALLOGRAPHIC STUDIES OF ENZYMES FROM THE FUNGI 1TIC 12
JRNL TITL 4 HUMICOLA LANUGINOSA AND RHIZOPUS DELEMAR 1TIC 13
JRNL REF J.LIPID RES. V. 35 524 1994 1TIC 14
JRNL REFN ASTM JLPRAW US ISSN 0022-2275 0484 1TIC 15
REMARK 1 1TIC 16
REMARK 1 REFERENCE 1 1TIC 17
REMARK 1 AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,G.G.DODSON, 1TIC 18
REMARK 1 AUTH 2 S.YAMAGUCHI,M.J.HAAS,Z.S.DEREWENDA 1TIC 19
REMARK 1 TITL AN UNUSUAL BURIED POLAR CLUSTER IN A FAMILY OF 1TIC 20
REMARK 1 TITL 2 FUNGAL LIPASES 1TIC 21
REMARK 1 REF NAT.STRUCT.BIOL. V. 1 36 1994 1TIC 22
REMARK 1 REFN ASTM NSBIEW US ISSN 1072-8368 2024 1TIC 23
REMARK 1 REFERENCE 2 1TIC 24
REMARK 1 AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,S.YAMAGUCHI, 1TIC 25
REMARK 1 AUTH 2 R.JOERGER,M.J.HAAS,Z.S.DEREWENDA 1TIC 26
REMARK 1 TITL CURRENT PROGRESS IN CRYSTALLOGRAPHIC STUDIES OF NEW 1TIC 27
REMARK 1 TITL 2 LIPASES FROM FILAMENTOUS FUNGI 1TIC 28
REMARK 1 REF PROTEIN ENG. V. 7 551 1994 1TIC 29
REMARK 1 REFN ASTM PRENE9 UK ISSN 0269-2139 0859 1TIC 30
REMARK 2 1TIC 31
REMARK 2 RESOLUTION. 2.6 ANGSTROMS. 1TIC 32
REMARK 3 1TIC 33
REMARK 3 REFINEMENT. 1TIC 34
REMARK 3 PROGRAM PROLSQ 1TIC 35
REMARK 3 AUTHORS KONNERT,HENDRICKSON 1TIC 36
REMARK 3 R VALUE 0.16 1TIC 37
REMARK 3 RMSD BOND DISTANCES 0.016 ANGSTROMS 1TIC 38
REMARK 3 RMSD BOND ANGLES 2.90 DEGREES 1TIC 39
REMARK 3 1TIC 40
REMARK 3 NUMBER OF REFLECTIONS 16876 1TIC 41
REMARK 3 RESOLUTION RANGE 7.5 - 2.6 ANGSTROMS 1TIC 42
REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 1TIC 43
REMARK 3 PERCENT COMPLETION 82.6 1TIC 44
REMARK 3 1TIC 45
REMARK 3 NUMBER OF PROTEIN ATOMS 4151 1TIC 46
REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1TIC 47
REMARK 3 NUMBER OF SOLVENT ATOMS 268 1TIC 48
REMARK 3 1TIC 49
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 1TIC 50
REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 1TIC 51
REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 1TIC 52
REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 1TIC 53
REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 1TIC 54
REMARK 3 BOND DISTANCE 0.016 1TIC 55
REMARK 3 ANGLE DISTANCE 0.056 1TIC 56
REMARK 3 PLANAR 1-4 DISTANCE 0.104 1TIC 57
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.025 1TIC 58
REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.061 1TIC 59
REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 1TIC 60
REMARK 3 SINGLE TORSION CONTACT 0.186 1TIC 61
REMARK 3 MULTIPLE TORSION CONTACT 0.231 1TIC 62
REMARK 3 POSSIBLE HYDROGEN BOND 0.179 1TIC 63
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 1TIC 64
REMARK 3 PLANAR 2.944(5.000) 1TIC 65
REMARK 3 STAGGERED 20.933(15.00) 1TIC 66
REMARK 3 ORTHONORMAL 30.960(25.00) 1TIC 67
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 1TIC 68
REMARK 3 MAIN-CHAIN BOND 1.633(2.000) 1TIC 69
REMARK 3 MAIN-CHAIN ANGLE 2.572(2.500) 1TIC 70
REMARK 3 SIDE-CHAIN BOND 2.967(2.500) 1TIC 71
REMARK 3 SIDE-CHAIN ANGLE 4.558(4.000) 1TIC 72
REMARK 3 1TIC 73
REMARK 3 THE STRUCTURE WAS REFINED IN THE NON-STANDARD SPACE GROUP 1TIC 74
REMARK 3 C 21 USING THE CCP4 SYMMETRY TRANSFORMATIONS LISTED BELOW: 1TIC 75
REMARK 3 X, Y, Z 1TIC 76
REMARK 3 -X, 1/2+Y, -Z 1TIC 77
REMARK 3 1/2+X, 1/2+Y, Z 1TIC 78
REMARK 3 1/2-X, Y, -Z 1TIC 79
REMARK 4 1TIC 80
REMARK 4 THERE ARE TWO MOLECULES IN THE ASYMMETRIC UNIT WHICH DIFFER 1TIC 81
REMARK 4 WITH REFERENCE TO THE CONFORMATION OF THE "LID". 1TIC 82
REMARK 5 1TIC 83
REMARK 5 PDB ADVISORY NOTICE 1TIC 84
REMARK 5 NOTE THAT THERE ARE A NUMBER OF CLOSE CONTACTS BETWEEN THE 1TIC 85
REMARK 5 MOLECULE PRESENTED IN THIS ENTRY AND SYMMETRY-RELATED 1TIC 86
REMARK 5 MOLECULES. 1TIC 87
REMARK 6 1TIC 88
REMARK 6 CROSS REFERENCE TO SEQUENCE DATABASE 1TIC 89
REMARK 6 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1TIC 90
REMARK 6 LIP_RHIDL A 1TIC 91
REMARK 6 LIP_RHIDL B 1TIC 92
SEQRES 1 A 269 SER ASP GLY GLY LYS VAL VAL ALA ALA THR THR ALA GLN 1TIC 93
SEQRES 2 A 269 ILE GLN GLU PHE THR LYS TYR ALA GLY ILE ALA ALA THR 1TIC 94
SEQRES 3 A 269 ALA TYR CYS ARG SER VAL VAL PRO GLY ASN LYS TRP ASP 1TIC 95
SEQRES 4 A 269 CYS VAL GLN CYS GLN LYS TRP VAL PRO ASP GLY LYS ILE 1TIC 96
SEQRES 5 A 269 ILE THR THR PHE THR SER LEU LEU SER ASP THR ASN GLY 1TIC 97
SEQRES 6 A 269 TYR VAL LEU ARG SER ASP LYS GLN LYS THR ILE TYR LEU 1TIC 98
SEQRES 7 A 269 VAL PHE ARG GLY THR ASN SER PHE ARG SER ALA ILE THR 1TIC 99
SEQRES 8 A 269 ASP ILE VAL PHE ASN PHE SER ASP TYR LYS PRO VAL LYS 1TIC 100
SEQRES 9 A 269 GLY ALA LYS VAL HIS ALA GLY PHE LEU SER SER TYR GLU 1TIC 101
SEQRES 10 A 269 GLN VAL VAL ASN ASP TYR PHE PRO VAL VAL GLN GLU GLN 1TIC 102
SEQRES 11 A 269 LEU THR ALA HIS PRO THR TYR LYS VAL ILE VAL THR GLY 1TIC 103
SEQRES 12 A 269 HIS SER LEU GLY GLY ALA GLN ALA LEU LEU ALA GLY MET 1TIC 104
SEQRES 13 A 269 ASP LEU TYR GLN ARG GLU PRO ARG LEU SER PRO LYS ASN 1TIC 105
SEQRES 14 A 269 LEU SER ILE PHE THR VAL GLY GLY PRO ARG VAL GLY ASN 1TIC 106
SEQRES 15 A 269 PRO THR PHE ALA TYR TYR VAL GLU SER THR GLY ILE PRO 1TIC 107
SEQRES 16 A 269 PHE GLN ARG THR VAL HIS LYS ARG ASP ILE VAL PRO HIS 1TIC 108
SEQRES 17 A 269 VAL PRO PRO GLN SER PHE GLY PHE LEU HIS PRO GLY VAL 1TIC 109
SEQRES 18 A 269 GLU SER TRP ILE LYS SER GLY THR SER ASN VAL GLN ILE 1TIC 110
SEQRES 19 A 269 CYS THR SER GLU ILE GLU THR LYS ASP CYS SER ASN SER 1TIC 111
SEQRES 20 A 269 ILE VAL PRO PHE THR SER ILE LEU ASP HIS LEU SER TYR 1TIC 112
SEQRES 21 A 269 PHE ASP ILE ASN GLU GLY SER CYS LEU 1TIC 113
SEQRES 1 B 269 SER ASP GLY GLY LYS VAL VAL ALA ALA THR THR ALA GLN 1TIC 114
SEQRES 2 B 269 ILE GLN GLU PHE THR LYS TYR ALA GLY ILE ALA ALA THR 1TIC 115
SEQRES 3 B 269 ALA TYR CYS ARG SER VAL VAL PRO GLY ASN LYS TRP ASP 1TIC 116
SEQRES 4 B 269 CYS VAL GLN CYS GLN LYS TRP VAL PRO ASP GLY LYS ILE 1TIC 117
SEQRES 5 B 269 ILE THR THR PHE THR SER LEU LEU SER ASP THR ASN GLY 1TIC 118
SEQRES 6 B 269 TYR VAL LEU ARG SER ASP LYS GLN LYS THR ILE TYR LEU 1TIC 119
SEQRES 7 B 269 VAL PHE ARG GLY THR ASN SER PHE ARG SER ALA ILE THR 1TIC 120
SEQRES 8 B 269 ASP ILE VAL PHE ASN PHE SER ASP TYR LYS PRO VAL LYS 1TIC 121
SEQRES 9 B 269 GLY ALA LYS VAL HIS ALA GLY PHE LEU SER SER TYR GLU 1TIC 122
SEQRES 10 B 269 GLN VAL VAL ASN ASP TYR PHE PRO VAL VAL GLN GLU GLN 1TIC 123
SEQRES 11 B 269 LEU THR ALA HIS PRO THR TYR LYS VAL ILE VAL THR GLY 1TIC 124
SEQRES 12 B 269 HIS SER LEU GLY GLY ALA GLN ALA LEU LEU ALA GLY MET 1TIC 125
SEQRES 13 B 269 ASP LEU TYR GLN ARG GLU PRO ARG LEU SER PRO LYS ASN 1TIC 126
SEQRES 14 B 269 LEU SER ILE PHE THR VAL GLY GLY PRO ARG VAL GLY ASN 1TIC 127
SEQRES 15 B 269 PRO THR PHE ALA TYR TYR VAL GLU SER THR GLY ILE PRO 1TIC 128
SEQRES 16 B 269 PHE GLN ARG THR VAL HIS LYS ARG ASP ILE VAL PRO HIS 1TIC 129
SEQRES 17 B 269 VAL PRO PRO GLN SER PHE GLY PHE LEU HIS PRO GLY VAL 1TIC 130
SEQRES 18 B 269 GLU SER TRP ILE LYS SER GLY THR SER ASN VAL GLN ILE 1TIC 131
SEQRES 19 B 269 CYS THR SER GLU ILE GLU THR LYS ASP CYS SER ASN SER 1TIC 132
SEQRES 20 B 269 ILE VAL PRO PHE THR SER ILE LEU ASP HIS LEU SER TYR 1TIC 133
SEQRES 21 B 269 PHE ASP ILE ASN GLU GLY SER CYS LEU 1TIC 134
CRYST1 92.770 128.860 78.350 90.00 135.82 90.00 C 21 8 1TIC 135
ORIGX1 1.000000 0.000000 0.000000 0.00000 1TIC 136
ORIGX2 0.000000 1.000000 0.000000 0.00000 1TIC 137
ORIGX3 0.000000 0.000000 1.000000 0.00000 1TIC 138
SCALE1 0.010779 0.000000 0.011092 0.00000 1TIC 139
SCALE2 0.000000 0.007760 0.000000 0.00000 1TIC 140
SCALE3 0.000000 0.000000 0.018314 0.00000 1TIC 141 |