| content |
HEADER HYDROLASE(CARBOXYLIC ESTERASE) 29-JUL-91 3TGL 3TGL 2
COMPND TRIACYLGLYCEROL ACYLHYDROLASE (E.C.3.1.1.3) 3TGL 3
SOURCE (RHIZOMUCOR $MIEHEI) 3TGL 4
AUTHOR L.BRADY,A.M.BRZOZOWSKI,Z.S.DEREWENDA,E.J.DODSON, 3TGL 5
AUTHOR 2 G.G.DODSON,S.P.TOLLEY,J.P.TURKENBURG,L.CHRISTIANSEN, 3TGL 6
AUTHOR 3 B.HUGE-*JENSEN,L.NORSKOV,L.THIM 3TGL 7
REVDAT 1 15-JUL-93 3TGL 0 3TGL 8
JRNL AUTH A.M.BRZOZOWSKI,Z.S.DEREWENDA,E.J.DODSON,G.G.DODSON 3TGL 9
JRNL AUTH 2 J.P.TURKENBURG 3TGL 10
JRNL TITL STRUCTURE AND MOLECULAR MODEL REFINEMENT OF 3TGL 11
JRNL TITL 2 RHIZOMUCOR MIEHEI TRIACYLGLYCERIDE LIPASE: A CASE 3TGL 12
JRNL TITL 3 STUDY OF THE USE OF SIMULATED ANNEALING IN PARTIAL 3TGL 13
JRNL TITL 4 MODEL REFINEMENT 3TGL 14
JRNL REF TO BE PUBLISHED 3TGL 15
JRNL REFN ASTM 353 3TGL 16
REMARK 1 3TGL 17
REMARK 1 REFERENCE 1 3TGL 18
REMARK 1 AUTH Z.S.DEREWENDA,U.DEREWENDA,G.G.DODSON 3TGL 19
REMARK 1 TITL THE CRYSTAL AND MOLECULAR STRUCTURE OF THE 3TGL 20
REMARK 1 TITL 2 RHIZOMUCOR MIEHEI TRIACYLGLYCERIDE LIPASE AT 3TGL 21
REMARK 1 TITL 3 1.9 ANGSTROMS RESOLUTION 3TGL 22
REMARK 1 REF J.MOL.BIOL. V. 227 818 1992 3TGL 23
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 3TGL 24
REMARK 1 REFERENCE 2 3TGL 25
REMARK 1 AUTH A.M.BRZOZOWSKI,U.DEREWENDA,Z.S.DEREWENDA, 3TGL 26
REMARK 1 AUTH 2 G.G.DODSON,D.M.LAWSON,J.P.TURKENBURG,F.BJORKLING, 3TGL 27
REMARK 1 AUTH 3 B.HUGE-*JENSEN,S.A.PATKA,L.THIM 3TGL 28
REMARK 1 TITL A MODEL FOR INTERFACIAL ACTIVATION IN LIPASES FROM 3TGL 29
REMARK 1 TITL 2 THE STRUCTURE OF A FUNGAL LIPASE-INHIBITOR COMPLEX 3TGL 30
REMARK 1 REF NATURE V. 351 491 1991 3TGL 31
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 3TGL 32
REMARK 1 REFERENCE 3 3TGL 33
REMARK 1 AUTH L.BRADY,A.M.BRZOZOWSKI,Z.S.DEREWENDA,E.DODSON, 3TGL 34
REMARK 1 AUTH 2 G.DODSON,S.TOLLEY,J.P.TURKENBURG,L.CHRISTIANSEN, 3TGL 35
REMARK 1 AUTH 3 B.HUGE-*JENSEN,L.NORSKOV,L.THIM,U.MENGE 3TGL 36
REMARK 1 TITL A SERINE PROTEASE TRIAD FORMS THE CATALYTIC CENTRE 3TGL 37
REMARK 1 TITL 2 OF A TRIACYLGLYCEROL LIPASE 3TGL 38
REMARK 1 REF NATURE V. 343 767 1990 3TGL 39
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 3TGL 40
REMARK 2 3TGL 41
REMARK 2 RESOLUTION. 1.9 ANGSTROMS. 3TGL 42
REMARK 3 3TGL 43
REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 3TGL 44
REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 3TGL 45
REMARK 3 VALUE IS 0.129 FOR DATA OVER 2 SIGMA IN THE RESOLUTION 3TGL 46
REMARK 3 RANGE 7.5 TO 1.9 ANGSTROMS. 3TGL 47
REMARK 3 3TGL 48
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 3TGL 49
REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 3TGL 50
REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 3TGL 51
REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 3TGL 52
REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 3TGL 53
REMARK 3 BOND DISTANCE 0.015(0.010) 3TGL 54
REMARK 3 ANGLE DISTANCE 0.079(0.040) 3TGL 55
REMARK 3 PLANAR 1-4 DISTANCE 0.097(0.060) 3TGL 56
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.010(0.010) 3TGL 57
REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.216(0.100) 3TGL 58
REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 3TGL 59
REMARK 3 SINGLE TORSION CONTACT 0.210(0.500) 3TGL 60
REMARK 3 MULTIPLE TORSION CONTACT 0.303(0.500) 3TGL 61
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 3TGL 62
REMARK 3 PLANAR (OMEGA) 2.30(3.0) 3TGL 63
REMARK 3 STAGGERED 20.43(90.0) 3TGL 64
REMARK 3 ORTHONORMAL 33.38(90.0) 3TGL 65
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 3TGL 66
REMARK 3 MAIN-CHAIN BOND 5.23(1.000) 3TGL 67
REMARK 3 MAIN-CHAIN ANGLE 5.88(1.500) 3TGL 68
REMARK 3 SIDE-CHAIN BOND 9.37(1.500) 3TGL 69
REMARK 3 SIDE-CHAIN ANGLE 11.75(2.000) 3TGL 70
REMARK 4 3TGL 71
REMARK 4 THE FIRST FOUR RESIDUES OF THE ENZYME WERE NOT LOCATED. 3TGL 72
REMARK 4 THERE ARE 269 RESIDUES, IN TOTAL, IN A SINGLE CHAIN. 3TGL 73
REMARK 5 3TGL 74
REMARK 5 RESIDUE 156 IN THIS ENTRY IS ASP AS IDENTIFIED BY ELECTRON 3TGL 75
REMARK 5 DENSITY. IN THE CDNA SEQUENCE IT WAS INCORRECTLY ASSIGNED 3TGL 76
REMARK 5 AS GLY. 3TGL 77
REMARK 6 3TGL 78
REMARK 6 SITE "CAT" IS THE CATALYTIC SITE. 3TGL 79
REMARK 7 3TGL 80
REMARK 7 THERE ARE SOME ERRORS IN THE SEQUENCE DUE TO UNCERTAINTY IN 3TGL 81
REMARK 7 THE ORIENTATION OF SIDE CHAINS. THESE DIFFERENCES ARE 3TGL 82
REMARK 7 MINOR AND IN NO WAY COMPROMISE THE OVERALL QUALITY OF THE 3TGL 83
REMARK 7 STRUCTURE OR THE SUITABILITY FOR MODELING OR MOLECULAR 3TGL 84
REMARK 7 REPLACEMENT. 3TGL 85
REMARK 7 3TGL 86
REMARK 7 SEQUENCE ADVISORY NOTICE: 3TGL 87
REMARK 7 DIFFERENCE BETWEEN PIR AND PDB SEQUENCE. 3TGL 88
REMARK 7 3TGL 89
REMARK 7 PIR ENTRY NAME: A34959 3TGL 90
REMARK 7 3TGL 91
REMARK 7 PIR RESIDUE PDB SEQRES 3TGL 92
REMARK 7 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 3TGL 93
REMARK 7 ALA 150 VAL 150 3TGL 94
REMARK 7 GLY 156 ASP 156 3TGL 95
SEQRES 1 269 SER ILE ASN GLY GLY ILE ARG ALA ALA THR SER GLN GLU 3TGL 96
SEQRES 2 269 ILE ASN GLU LEU THR TYR TYR THR THR LEU SER ALA ASN 3TGL 97
SEQRES 3 269 SER TYR CYS ARG THR VAL ILE PRO GLY ALA THR TRP ASP 3TGL 98
SEQRES 4 269 CYS ILE HIS CYS ASP ALA THR GLU ASP LEU LYS ILE ILE 3TGL 99
SEQRES 5 269 LYS THR TRP SER THR LEU ILE TYR ASP THR ASN ALA MET 3TGL 100
SEQRES 6 269 VAL ALA ARG GLY ASP SER GLU LYS THR ILE TYR ILE VAL 3TGL 101
SEQRES 7 269 PHE ARG GLY SER SER SER ILE ARG ASN TRP ILE ALA ASP 3TGL 102
SEQRES 8 269 LEU THR PHE VAL PRO VAL SER TYR PRO PRO VAL SER GLY 3TGL 103
SEQRES 9 269 THR LYS VAL HIS LYS GLY PHE LEU ASP SER TYR GLY GLU 3TGL 104
SEQRES 10 269 VAL GLN ASN GLU LEU VAL ALA THR VAL LEU ASP GLN PHE 3TGL 105
SEQRES 11 269 LYS GLN TYR PRO SER TYR LYS VAL ALA VAL THR GLY HIS 3TGL 106
SEQRES 12 269 SER LEU GLY GLY ALA THR VAL LEU LEU CYS ALA LEU ASP 3TGL 107
SEQRES 13 269 LEU TYR GLN ARG GLU GLU GLY LEU SER SER SER ASN LEU 3TGL 108
SEQRES 14 269 PHE LEU TYR THR GLN GLY GLN PRO ARG VAL GLY ASP PRO 3TGL 109
SEQRES 15 269 ALA PHE ALA ASN TYR VAL VAL SER THR GLY ILE PRO TYR 3TGL 110
SEQRES 16 269 ARG ARG THR VAL ASN GLU ARG ASP ILE VAL PRO HIS LEU 3TGL 111
SEQRES 17 269 PRO PRO ALA ALA PHE GLY PHE LEU HIS ALA GLY GLU GLU 3TGL 112
SEQRES 18 269 TYR TRP ILE THR ASP ASN SER PRO GLU THR VAL GLN VAL 3TGL 113
SEQRES 19 269 CYS THR SER ASP LEU GLU THR SER ASP CYS SER ASN SER 3TGL 114
SEQRES 20 269 ILE VAL PRO PHE THR SER VAL LEU ASP HIS LEU SER TYR 3TGL 115
SEQRES 21 269 PHE GLY ILE ASN THR GLY LEU CYS THR 3TGL 116
FTNOTE 1 3TGL 117
FTNOTE 1 RESIDUES PRO 34, PRO 209, PRO 229, AND PRO 250 ARE CIS 3TGL 118
FTNOTE 1 PROLINES. 3TGL 119
FORMUL 2 HOH *230(H2 O1) 3TGL 120
SSBOND 1 CYS 29 CYS 268 3TGL 121
SSBOND 2 CYS 40 CYS 43 3TGL 122
SSBOND 3 CYS 235 CYS 244 3TGL 123
SITE 1 CAT 3 SER 144 ASP 203 HIS 257 3TGL 124
CRYST1 71.600 75.000 55.000 90.00 90.00 90.00 P 21 21 21 4 3TGL 125
ORIGX1 1.000000 0.000000 0.000000 0.00000 3TGL 126
ORIGX2 0.000000 1.000000 0.000000 0.00000 3TGL 127
ORIGX3 0.000000 0.000000 1.000000 0.00000 3TGL 128
SCALE1 0.013966 0.000000 0.000000 0.00000 3TGL 129
SCALE2 0.000000 0.013333 0.000000 0.00000 3TGL 130
SCALE3 0.000000 0.000000 0.018182 0.00000 3TGL 131 |