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HEADER DEHALOGENASE 08-SEP-93 2DHC 2DHC 2
COMPND HALOALKANE DEHALOGENASE (E.C.3.8.1.5) COMPLEXED WITH 2DHC 3
COMPND 2 1,2-DICHLOROETHANE (SOAKED IN 10MM DCE AT PH 5.0 AND 2DHC 4
COMPND 3 AT 4 DEGREES CELSIUS) 2DHC 5
SOURCE (XANTHOBACTER AUTOTROPHICUS, GJ10) 2DHC 6
AUTHOR K.H.G.VERSCHUEREN,B.W.DIJKSTRA 2DHC 7
REVDAT 1 31-JUL-94 2DHC 0 2DHC 8
JRNL AUTH K.H.G.VERSCHUEREN,F.SELJEE,H.J.ROZEBOOM,K.H.KALK, 2DHC 9
JRNL AUTH 2 B.W.DIJKSTRA 2DHC 10
JRNL TITL CRYSTALLOGRAPHIC ANALYSIS OF THE CATALYTIC 2DHC 11
JRNL TITL 2 MECHANISM OF HALOALKANE DEHALOGENASE 2DHC 12
JRNL REF NATURE V. 363 693 1993 2DHC 13
JRNL REFN ASTM NATUAS UK ISSN 0028-0836 0006 2DHC 14
REMARK 1 2DHC 15
REMARK 1 REFERENCE 1 2DHC 16
REMARK 1 AUTH S.M.FRANKEN,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA 2DHC 17
REMARK 1 TITL CRYSTAL STRUCTURE OF HALOALKANE DEHALOGENASE: AN 2DHC 18
REMARK 1 TITL 2 ENZYME TO DETOXIFY HALOGENATED ALKANES 2DHC 19
REMARK 1 REF /EMBO$ J. V. 10 1297 1991 2DHC 20
REMARK 1 REFN ASTM EMJODG UK ISSN 0261-4189 0897 2DHC 21
REMARK 1 REFERENCE 2 2DHC 22
REMARK 1 AUTH H.J.ROZEBOOM,J.KINGMA,D.B.JANSSEN,B.W.DIJKSTRA 2DHC 23
REMARK 1 TITL CRYSTALLIZATION OF HALOALKANE DEHALOGENASE FROM 2DHC 24
REMARK 1 TITL 2 XANTHOBACTER AUTOTROPHICUS GJ10 2DHC 25
REMARK 1 REF J.MOL.BIOL. V. 200 611 1988 2DHC 26
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 2DHC 27
REMARK 2 2DHC 28
REMARK 2 RESOLUTION. 2.4 ANGSTROMS. 2DHC 29
REMARK 3 2DHC 30
REMARK 3 REFINEMENT. 2DHC 31
REMARK 3 PROGRAM TNT 2DHC 32
REMARK 3 AUTHORS TRONRUD,TEN EYCK,MATTHEWS 2DHC 33
REMARK 3 R VALUE 0.195 2DHC 34
REMARK 3 RMSD BOND DISTANCES 0.014 ANGSTROMS 2DHC 35
REMARK 3 RMSD BOND ANGLES 3.9 DEGREES 2DHC 36
REMARK 3 2DHC 37
REMARK 3 NUMBER OF REFLECTIONS 11326 2DHC 38
REMARK 3 RESOLUTION RANGE 15. - 2.3 ANGSTROMS 2DHC 39
REMARK 3 DATA CUTOFF 3.0 SIGMA(F) 2DHC 40
REMARK 3 PERCENT COMPLETION 94.6 2DHC 41
REMARK 3 2DHC 42
REMARK 3 NUMBER OF PROTEIN ATOMS 2479 2DHC 43
REMARK 3 NUMBER OF SOLVENT ATOMS 125 2DHC 44
REMARK 4 2DHC 45
REMARK 4 THE CRYSTAL WAS SOAKED IN 10 MM 1,2-DICHLOROETHANE (DCE) 2DHC 46
REMARK 4 AT PH 5.0 AND AT 4 DEGREES CELSIUS. THE SUBSTRATE IS 2DHC 47
REMARK 4 BOUND IN THE ACTIVE SITE CAVITY. THE HYDROLYTIC WATER 2DHC 48
REMARK 4 MOLECULE (HOH 485) IS POSITIONED CLOSE TO CG OF ASP 124. 2DHC 49
REMARK 5 2DHC 50
REMARK 5 CROSS REFERENCE TO SEQUENCE DATA BASE: 2DHC 51
REMARK 5 PIR-ENTRY S15339 2DHC 52
REMARK 6 2DHC 53
REMARK 6 SEQUENCE ADVISORY NOTICE: 2DHC 54
REMARK 6 DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. 2DHC 55
REMARK 6 2DHC 56
REMARK 6 SWISS-PROT ENTRY NAME: HALO_XANAU 2DHC 57
REMARK 6 2DHC 58
REMARK 6 SWISS-PROT RESIDUE PDB SEQRES 2DHC 59
REMARK 6 2DHC 60
REMARK 6 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 2DHC 61
REMARK 6 ILE 120 LEU 120 2DHC 62
REMARK 6 2DHC 63
REMARK 6 THE SWISS-PROT ENTRY IS IN ERROR AND THE DEPOSITORS HAVE 2DHC 64
REMARK 6 REQUESTED THAT THE SEQUENCE DATA BANKS MAKE THE PROPER 2DHC 65
REMARK 6 CORRECTIONS. 2DHC 66
REMARK 7 2DHC 67
REMARK 7 THE HELIX AND SHEET STRUCTURES ARE SIMILAR TO THOSE IN 2DHC 68
REMARK 7 PROTEIN DATA BANK ENTRY 2HAD. 2DHC 69
SEQRES 1 310 MET ILE ASN ALA ILE ARG THR PRO ASP GLN ARG PHE SER 2DHC 70
SEQRES 2 310 ASN LEU ASP GLN TYR PRO PHE SER PRO ASN TYR LEU ASP 2DHC 71
SEQRES 3 310 ASP LEU PRO GLY TYR PRO GLY LEU ARG ALA HIS TYR LEU 2DHC 72
SEQRES 4 310 ASP GLU GLY ASN SER ASP ALA GLU ASP VAL PHE LEU CYS 2DHC 73
SEQRES 5 310 LEU HIS GLY GLU PRO THR TRP SER TYR LEU TYR ARG LYS 2DHC 74
SEQRES 6 310 MET ILE PRO VAL PHE ALA GLU SER GLY ALA ARG VAL ILE 2DHC 75
SEQRES 7 310 ALA PRO ASP PHE PHE GLY PHE GLY LYS SER ASP LYS PRO 2DHC 76
SEQRES 8 310 VAL ASP GLU GLU ASP TYR THR PHE GLU PHE HIS ARG ASN 2DHC 77
SEQRES 9 310 PHE LEU LEU ALA LEU ILE GLU ARG LEU ASP LEU ARG ASN 2DHC 78
SEQRES 10 310 ILE THR LEU VAL VAL GLN ASP TRP GLY GLY PHE LEU GLY 2DHC 79
SEQRES 11 310 LEU THR LEU PRO MET ALA ASP PRO SER ARG PHE LYS ARG 2DHC 80
SEQRES 12 310 LEU ILE ILE MET ASN ALA CYS LEU MET THR ASP PRO VAL 2DHC 81
SEQRES 13 310 THR GLN PRO ALA PHE SER ALA PHE VAL THR GLN PRO ALA 2DHC 82
SEQRES 14 310 ASP GLY PHE THR ALA TRP LYS TYR ASP LEU VAL THR PRO 2DHC 83
SEQRES 15 310 SER ASP LEU ARG LEU ASP GLN PHE MET LYS ARG TRP ALA 2DHC 84
SEQRES 16 310 PRO THR LEU THR GLU ALA GLU ALA SER ALA TYR ALA ALA 2DHC 85
SEQRES 17 310 PRO PHE PRO ASP THR SER TYR GLN ALA GLY VAL ARG LYS 2DHC 86
SEQRES 18 310 PHE PRO LYS MET VAL ALA GLN ARG ASP GLN ALA CYS ILE 2DHC 87
SEQRES 19 310 ASP ILE SER THR GLU ALA ILE SER PHE TRP GLN ASN ASP 2DHC 88
SEQRES 20 310 TRP ASN GLY GLN THR PHE MET ALA ILE GLY MET LYS ASP 2DHC 89
SEQRES 21 310 LYS LEU LEU GLY PRO ASP VAL MET TYR PRO MET LYS ALA 2DHC 90
SEQRES 22 310 LEU ILE ASN GLY CYS PRO GLU PRO LEU GLU ILE ALA ASP 2DHC 91
SEQRES 23 310 ALA GLY HIS PHE VAL GLN GLU PHE GLY GLU GLN VAL ALA 2DHC 92
SEQRES 24 310 ARG GLU ALA LEU LYS HIS PHE ALA GLU THR GLU 2DHC 93
FTNOTE 1 2DHC 94
FTNOTE 1 CIS PROLINE - PRO 57 2DHC 95
FTNOTE 2 2DHC 96
FTNOTE 2 CIS PROLINE - PRO 168 2DHC 97
HET DCE 600 4 1,2-DICHLOROETHANE(ETHYLENE DICHLORIDE) 2DHC 98
FORMUL 2 DCE C2 H4 CL2 2DHC 99
FORMUL 3 HOH *122(H2 O1) 2DHC 100
HELIX 1 A1 SER 60 GLU 72 1 2DHC 101
HELIX 2 A2 PHE 99 ARG 112 1 2DHC 102
HELIX 3 A3 ASP 124 GLY 130 1 2DHC 103
HELIX 4 A4 PRO 159 PHE 164 1 2DHC 104
HELIX 5 A5 PHE 172 VAL 180 1 2DHC 105
HELIX 6 A6 LEU 187 TRP 194 1 2DHC 106
HELIX 7 A7 GLU 200 ALA 207 1 2DHC 107
HELIX 8 A8 THR 213 ALA 227 1 2DHC 108
HELIX 9 A9 GLN 231 ASN 246 1 2DHC 109
HELIX 10 A10 PRO 265 LEU 274 1 2DHC 110
HELIX 11 A11 VAL 291 HIS 305 1 2DHC 111
SHEET 1 S1 8 SER 21 LEU 25 0 2DHC 112
SHEET 2 S1 8 ALA 36 GLU 41 -1 2DHC 113
SHEET 3 S1 8 ARG 76 PRO 80 -1 2DHC 114
SHEET 4 S1 8 VAL 49 HIS 54 1 2DHC 115
SHEET 5 S1 8 ILE 118 VAL 122 1 2DHC 116
SHEET 6 S1 8 PHE 141 MET 147 1 2DHC 117
SHEET 7 S1 8 GLN 251 GLY 257 1 2DHC 118
SHEET 8 S1 8 GLU 280 ILE 284 1 2DHC 119
TURN 1 T1 ASP 9 PHE 12 NEAR 3/10 TURN 2DHC 120
TURN 2 T2 LEU 28 TYR 31 REVERSE TURN II 2DHC 121
TURN 3 T3 ASN 43 ALA 46 NEAR REVERSE TURN I 2DHC 122
TURN 4 T4 GLY 55 THR 58 NEAR CIS-PROLINE TURN (VI/B) 2DHC 123
TURN 5 T5 PHE 82 PHE 85 NEAR REVERSE TURN II 2DHC 124
TURN 6 T6 PHE 85 SER 88 NEAR REVERSE TURN II' 2DHC 125
TURN 7 T7 ASP 93 ASP 96 3/10 TURN 2DHC 126
TURN 8 T8 GLN 123 TRP 125 "NUCLEOPHILE ELBOW" 2DHC 127
TURN 9 T9 PRO 138 PHE 141 NEAR 310 TURN 2DHC 128
TURN 10 T10 ASP 154 THR 157 OPEN TURN III 2DHC 129
TURN 11 T11 THR 166 ALA 169 OPEN CIS-PROLINE TURN (VI/B) 2DHC 130
TURN 12 T12 THR 213 GLN 216 REVERSE TURN I 2DHC 131
TURN 13 T13 ILE 275 CYS 278 REVERSE TURN II 2DHC 132
TURN 14 T14 ILE 284 ALA 287 NEAR REVERSE TURN I 2DHC 133
CRYST1 94.900 72.800 41.500 90.00 90.00 90.00 P 21 21 2 4 2DHC 134
ORIGX1 1.000000 0.000000 0.000000 0.00000 2DHC 135
ORIGX2 0.000000 1.000000 0.000000 0.00000 2DHC 136
ORIGX3 0.000000 0.000000 1.000000 0.00000 2DHC 137
SCALE1 0.010537 0.000000 0.000000 0.00000 2DHC 138
SCALE2 0.000000 0.013736 0.000000 0.00000 2DHC 139
SCALE3 0.000000 0.000000 0.024096 0.00000 2DHC 140 |