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HEADER HYDROLASE(CARBOXYLIC ESTERASE) 06-DEC-93 1TIB 1TIB 2
COMPND LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL ACYLHYDROLASE) 1TIB 3
SOURCE (HUMICOLA LANUGINOSA) 1TIB 4
AUTHOR U.DEREWENDA,L.SWENSON,Y.WEI,Z.S.DEREWENDA 1TIB 5
REVDAT 1 26-JAN-95 1TIB 0 1TIB 6
JRNL AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,P.M.KOBOS, 1TIB 7
JRNL AUTH 2 R.JOERGER,M.J.HAAS,Z.S.DEREWENDA 1TIB 8
JRNL TITL CONFORMATIONAL LABILITY OF LIPASES OBSERVED IN THE 1TIB 9
JRNL TITL 2 ABSENCE OF AN OIL-WATER INTERFACE: 1TIB 10
JRNL TITL 3 CRYSTALLOGRAPHIC STUDIES OF ENZYMES FROM THE FUNGI 1TIB 11
JRNL TITL 4 HUMICOLA LANUGINOSA AND RHIZOPUS DELEMAR 1TIB 12
JRNL REF J.LIPID RES. V. 35 524 1994 1TIB 13
JRNL REFN ASTM JLPRAW US ISSN 0022-2275 0484 1TIB 14
REMARK 1 1TIB 15
REMARK 1 REFERENCE 1 1TIB 16
REMARK 1 AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,G.G.DODSON, 1TIB 17
REMARK 1 AUTH 2 S.YAMAGUCHI,M.J.HAAS,Z.S.DEREWENDA 1TIB 18
REMARK 1 TITL AN UNUSUAL BURIED POLAR CLUSTER IN A FAMILY OF 1TIB 19
REMARK 1 TITL 2 FUNGAL LIPASES 1TIB 20
REMARK 1 REF NAT.STRUCT.BIOL. V. 1 36 1994 1TIB 21
REMARK 1 REFN ASTM NSBIEW US ISSN 1072-8368 2024 1TIB 22
REMARK 1 REFERENCE 2 1TIB 23
REMARK 1 AUTH U.DEREWENDA,L.SWENSON,R.GREEN,Y.WEI,S.YAMAGUCHI, 1TIB 24
REMARK 1 AUTH 2 R.JOERGER,M.J.HAAS,Z.S.DEREWENDA 1TIB 25
REMARK 1 TITL CURRENT PROGRESS IN CRYSTALLOGRAPHIC STUDIES OF NEW 1TIB 26
REMARK 1 TITL 2 LIPASES FROM FILAMENTOUS FUNGI 1TIB 27
REMARK 1 REF PROTEIN ENG. V. 7 551 1994 1TIB 28
REMARK 1 REFN ASTM PRENE9 UK ISSN 0269-2139 0859 1TIB 29
REMARK 2 1TIB 30
REMARK 2 RESOLUTION. 1.84 ANGSTROMS. 1TIB 31
REMARK 3 1TIB 32
REMARK 3 REFINEMENT. 1TIB 33
REMARK 3 PROGRAM PROLSQ 1TIB 34
REMARK 3 AUTHORS KONNERT,HENDRICKSON 1TIB 35
REMARK 3 R VALUE 0.188 1TIB 36
REMARK 3 RMSD BOND DISTANCES 0.023 ANGSTROMS 1TIB 37
REMARK 3 RMSD BOND ANGLES 5.00 DEGREES 1TIB 38
REMARK 3 1TIB 39
REMARK 3 NUMBER OF REFLECTIONS 19345 1TIB 40
REMARK 3 RESOLUTION RANGE 7.5 - 1.84 ANGSTROMS 1TIB 41
REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 1TIB 42
REMARK 3 PERCENT COMPLETION 94.4 1TIB 43
REMARK 3 1TIB 44
REMARK 3 NUMBER OF PROTEIN ATOMS 2071 1TIB 45
REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1TIB 46
REMARK 3 NUMBER OF SOLVENT ATOMS 356 1TIB 47
REMARK 3 1TIB 48
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 1TIB 49
REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 1TIB 50
REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 1TIB 51
REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 1TIB 52
REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 1TIB 53
REMARK 3 BOND DISTANCE 0.023(0.015) 1TIB 54
REMARK 3 ANGLE DISTANCE 0.055(0.030) 1TIB 55
REMARK 3 PLANAR 1-4 DISTANCE 0.053(0.030) 1TIB 56
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.018(0.015) 1TIB 57
REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.104(0.060) 1TIB 58
REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 1TIB 59
REMARK 3 SINGLE TORSION CONTACT 0.166(0.150) 1TIB 60
REMARK 3 MULTIPLE TORSION CONTACT 0.216(0.150) 1TIB 61
REMARK 3 POSSIBLE HYDROGEN BOND 0.203(0.150) 1TIB 62
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 1TIB 63
REMARK 3 PLANAR 5.013(3.000) 1TIB 64
REMARK 3 STAGGERED 20.657(10.00) 1TIB 65
REMARK 3 ORTHONORMAL 32.019(15.00) 1TIB 66
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 1TIB 67
REMARK 3 MAIN-CHAIN BOND 1.144(2.000) 1TIB 68
REMARK 3 MAIN-CHAIN ANGLE 1.809(2.500) 1TIB 69
REMARK 3 SIDE-CHAIN BOND 2.207(2.500) 1TIB 70
REMARK 3 SIDE-CHAIN ANGLE 3.987(4.000) 1TIB 71
REMARK 36 1TIB 72
REMARK 36 TOPIC: STEREOCHEMISTRY 1TIB 73
REMARK 36 1TIB 74
REMARK 36 SUBTOPIC: BOND LENGTHS (36.1) 1TIB 75
REMARK 36 1TIB 76
REMARK 36 STANDARD TEXT: 1TIB 77
REMARK 36 1TIB 78
REMARK 36 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES 1TIB 79
REMARK 36 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE 1TIB 80
REMARK 36 THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN 1TIB 81
REMARK 36 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1TIB 82
REMARK 36 1TIB 83
REMARK 36 STANDARD TABLE: 1TIB 84
REMARK 36 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,A4,3X,A4,16X,F5.1) 1TIB 85
REMARK 36 1TIB 86
REMARK 36 EXPECTED VALUES: ENGH AND HUBER, 1991 1TIB 87
REMARK 36 1TIB 88
REMARK 36 M RES CSSEQI ATM1 ATM2 DEVIATION_IN_ANGSTROMS 1TIB 89
REMARK 36 1TIB 90
REMARK 36 0 LYS 24 CD - CE 0.217 1TIB 91
REMARK 36 0 LYS 127 CB - CG 0.166 1TIB 92
REMARK 36 0 LYS 127 CG - CD 0.139 1TIB 93
REMARK 36 0 LYS 127 CD - CE 0.507 1TIB 94
REMARK 36 1TIB 95
REMARK 36 TOPIC: STEREOCHEMISTRY 1TIB 96
REMARK 36 1TIB 97
REMARK 36 SUBTOPIC: COVALENT BOND ANGLES (36.2) 1TIB 98
REMARK 36 1TIB 99
REMARK 36 STANDARD TEXT: 1TIB 100
REMARK 36 1TIB 101
REMARK 36 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES 1TIB 102
REMARK 36 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE 1TIB 103
REMARK 36 THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN 1TIB 104
REMARK 36 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1TIB 105
REMARK 36 1TIB 106
REMARK 36 STANDARD TABLE: 1TIB 107
REMARK 36 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(2X,A4,17X,F5.1) 1TIB 108
REMARK 36 1TIB 109
REMARK 36 EXPECTED VALUES: ENGH AND HUBER, 1991 1TIB 110
REMARK 36 1TIB 111
REMARK 36 M RES CSSEQI ATM1 ATM2 ATM3 1TIB 112
REMARK 36 1TIB 113
REMARK 36 0 ARG 84 NE - CZ - NH1 ANGL. DEV. = 26.4 DEGREES 1TIB 114
REMARK 36 0 ARG 84 NE - CZ - NH2 ANGL. DEV. = 20.7 DEGREES 1TIB 115
REMARK 36 0 TRP 89 N - CA - CB ANGL. DEV. = 25.4 DEGREES 1TIB 116
REMARK 36 0 TRP 89 CA - CB - CG ANGL. DEV. = 21.7 DEGREES 1TIB 117
REMARK 36 0 ARG 118 CD - NE - CZ ANGL. DEV. = 51.8 DEGREES 1TIB 118
REMARK 36 0 LYS 127 N - CA - CB ANGL. DEV. = 18.6 DEGREES 1TIB 119
REMARK 36 0 LYS 127 C - CA - CB ANGL. DEV. = 21.5 DEGREES 1TIB 120
REMARK 36 0 LYS 127 CB - CG - CD ANGL. DEV. = 30.3 DEGREES 1TIB 121
REMARK 36 0 LYS 127 CG - CD - CE ANGL. DEV. = 18.9 DEGREES 1TIB 122
REMARK 36 0 VAL 187 C - CA - CB ANGL. DEV. = 20.7 DEGREES 1TIB 123
REMARK 36 0 VAL 187 CA - CB - CG2 ANGL. DEV. = 19.2 DEGREES 1TIB 124
REMARK 36 0 GLY 263 C-1 - N - CA ANGL. DEV. = 20.3 DEGREES 1TIB 125
REMARK 36 1TIB 126
REMARK 36 TOPIC: STEREOCHEMISTRY 1TIB 127
REMARK 36 1TIB 128
REMARK 36 SUBTOPIC: TORSION ANGLES (36.4) 1TIB 129
REMARK 36 1TIB 130
REMARK 36 STANDARD TEXT: 1TIB 131
REMARK 36 1TIB 132
REMARK 36 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL 1TIB 133
REMARK 36 CENTER(S) (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN 1TIB 134
REMARK 36 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 1TIB 135
REMARK 36 1TIB 136
REMARK 36 STANDARD TABLE: 1TIB 137
REMARK 36 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) 1TIB 138
REMARK 36 1TIB 139
REMARK 36 M RES CSSEQI PSI PHI 1TIB 140
REMARK 36 1TIB 141
REMARK 36 0 SER 146 58.40 -122.53 1TIB 142
REMARK 36 0 THR 199 18.91 -107.16 1TIB 143
REMARK 36 0 PHE 262 81.74 -30.52 1TIB 144
REMARK 4 1TIB 145
REMARK 4 THE SEQUENCE IS DESCRIBED IN THE JRNL REFERENCE ABOVE. 1TIB 146
SEQRES 1 269 GLU VAL SER GLN ASP LEU PHE ASN GLN PHE ASN LEU PHE 1TIB 147
SEQRES 2 269 ALA GLN TYR SER ALA ALA ALA TYR CYS GLY LYS ASN ASN 1TIB 148
SEQRES 3 269 ASP ALA PRO ALA GLY THR ASN ILE THR CYS THR GLY ASN 1TIB 149
SEQRES 4 269 ALA CYS PRO GLU VAL GLU LYS ALA ASP ALA THR PHE LEU 1TIB 150
SEQRES 5 269 TYR SER PHE GLU ASP SER GLY VAL GLY ASP VAL THR GLY 1TIB 151
SEQRES 6 269 PHE LEU ALA LEU ASP ASN THR ASN LYS LEU ILE VAL LEU 1TIB 152
SEQRES 7 269 SER PHE ARG GLY SER ARG SER ILE GLU ASN TRP ILE GLY 1TIB 153
SEQRES 8 269 ASN LEU ASN PHE ASP LEU LYS GLU ILE ASN ASP ILE CYS 1TIB 154
SEQRES 9 269 SER GLY CYS ARG GLY HIS ASP GLY PHE THR SER SER TRP 1TIB 155
SEQRES 10 269 ARG SER VAL ALA ASP THR LEU ARG GLN LYS VAL GLU ASP 1TIB 156
SEQRES 11 269 ALA VAL ARG GLU HIS PRO ASP TYR ARG VAL VAL PHE THR 1TIB 157
SEQRES 12 269 GLY HIS SER LEU GLY GLY ALA LEU ALA THR VAL ALA GLY 1TIB 158
SEQRES 13 269 ALA ASP LEU ARG GLY ASN GLY TYR ASP ILE ASP VAL PHE 1TIB 159
SEQRES 14 269 SER TYR GLY ALA PRO ARG VAL GLY ASN ARG ALA PHE ALA 1TIB 160
SEQRES 15 269 GLU PHE LEU THR VAL GLN THR GLY GLY THR LEU TYR ARG 1TIB 161
SEQRES 16 269 ILE THR HIS THR ASN ASP ILE VAL PRO ARG LEU PRO PRO 1TIB 162
SEQRES 17 269 ARG GLU PHE GLY TYR SER HIS SER SER PRO GLU TYR TRP 1TIB 163
SEQRES 18 269 ILE LYS SER GLY THR LEU VAL PRO VAL THR ARG ASN ASP 1TIB 164
SEQRES 19 269 ILE VAL LYS ILE GLU GLY ILE ASP ALA THR GLY GLY ASN 1TIB 165
SEQRES 20 269 ASN GLN PRO ASN ILE PRO ASP ILE PRO ALA HIS LEU TRP 1TIB 166
SEQRES 21 269 TYR PHE GLY LEU ILE GLY THR CYS LEU 1TIB 167
FTNOTE 1 1TIB 168
FTNOTE 1 CIS PROLINE - PRO 207 1TIB 169
FTNOTE 2 1TIB 170
FTNOTE 2 CIS PROLINE - PRO 218 1TIB 171
FORMUL 2 HOH *356(H2 O1) 1TIB 172
SSBOND 1 CYS 22 CYS 268 1TIB 173
SSBOND 2 CYS 36 CYS 41 1TIB 174
SSBOND 3 CYS 104 CYS 107 1TIB 175
CRYST1 103.165 51.994 45.733 90.00 90.00 90.00 P 21 21 21 4 1TIB 176
ORIGX1 1.000000 0.000000 0.000000 0.00000 1TIB 177
ORIGX2 0.000000 1.000000 0.000000 0.00000 1TIB 178
ORIGX3 0.000000 0.000000 1.000000 0.00000 1TIB 179
SCALE1 0.009693 0.000000 0.000000 0.00000 1TIB 180
SCALE2 0.000000 0.019233 0.000000 0.00000 1TIB 181
SCALE3 0.000000 0.000000 0.021866 0.00000 1TIB 182 |