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HEADER DEHALOGENASE 30-AUG-93 2EDA 2EDA 2
COMPND HALOALKANE DEHALOGENASE (E.C.3.8.1.5) COMPLEX WITH IODIDE 2EDA 3
SOURCE (XANTHOBACTER AUTOTROPHICUS, STRAIN GJ10) 2EDA 4
AUTHOR K.H.G.VERSCHUEREN,B.W.DIJKSTRA 2EDA 5
REVDAT 1 31-OCT-93 2EDA 0 2EDA 6
JRNL AUTH K.H.G.VERSCHUEREN,J.KINGMA,H.J.ROZEBOOM,K.H.KALK, 2EDA 7
JRNL AUTH 2 D.B.JANSSEN,B.W.DIJKSTRA 2EDA 8
JRNL TITL CRYSTALLOGRAPHIC AND FLUORESCENCE STUDIES OF THE 2EDA 9
JRNL TITL 2 INTERACTION OF HALOALKANE DEHALOGENASE WITH 2EDA 10
JRNL TITL 3 HALIDE IONS: STUDIES WITH HALIDE COMPOUNDS 2EDA 11
JRNL TITL 4 REVEAL A HALIDE BINDING SITE IN THE ACTIVE SITE 2EDA 12
JRNL REF TO BE PUBLISHED REF NOW ASSIGNED AS 2EDA 13
JRNL REFN 353 2EDA 14
REMARK 1 2EDA 15
REMARK 1 REFERENCE 1 2EDA 16
REMARK 1 AUTH S.M.FRANKEN,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA 2EDA 17
REMARK 1 TITL CRYSTAL STRUCTURE OF HALOALKANE DEHALOGENASE: AN 2EDA 18
REMARK 1 TITL 2 ENZYME TO DETOXIFY HALOGENATED ALKANES 2EDA 19
REMARK 1 REF /EMBO$ J. V. 10 1297 1991 2EDA 20
REMARK 1 REFN ASTM EMJODG UK ISSN 0261-4189 897 2EDA 21
REMARK 1 REFERENCE 2 2EDA 22
REMARK 1 AUTH H.J.ROZEBOOM,J.KINGMA,D.B.JANSSEN,B.W.DIJKSTRA 2EDA 23
REMARK 1 TITL CRYSTALLIZATION OF HALOALKANE DEHALOGENASE FROM 2EDA 24
REMARK 1 TITL 2 XANTHOBACTER AUTOTROPHICUS GJ10 2EDA 25
REMARK 1 REF J.MOL.BIOL. V. 200 611 1988 2EDA 26
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 2EDA 27
REMARK 2 2EDA 28
REMARK 2 RESOLUTION. 2.19 ANGSTROMS. 2EDA 29
REMARK 3 2EDA 30
REMARK 3 REFINEMENT. 2EDA 31
REMARK 3 PROGRAM TNT 2EDA 32
REMARK 3 AUTHORS TRONRUD,TEN EYCK,MATTHEWS 2EDA 33
REMARK 3 R VALUE 0.161 2EDA 34
REMARK 3 RMSD BOND DISTANCES 0.011 ANGSTROMS 2EDA 35
REMARK 3 RMSD BOND ANGLES 3.2 DEGREES 2EDA 36
REMARK 3 2EDA 37
REMARK 3 NUMBER OF REFLECTIONS 12376 2EDA 38
REMARK 3 RESOLUTION RANGE 15. - 2.19 ANGSTROMS 2EDA 39
REMARK 3 DATA CUTOFF 3.0 SIGMA(F) 2EDA 40
REMARK 3 PERCENT COMPLETION 81.2 2EDA 41
REMARK 3 2EDA 42
REMARK 3 NUMBER OF PROTEIN ATOMS 2479 2EDA 43
REMARK 3 NUMBER OF SOLVENT ATOMS 214 2EDA 44
REMARK 4 2EDA 45
REMARK 4 SEQUENCE ADVISORY NOTICE: 2EDA 46
REMARK 4 DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. 2EDA 47
REMARK 4 2EDA 48
REMARK 4 SWISS-PROT ENTRY NAME: HALO_XANAU 2EDA 49
REMARK 4 2EDA 50
REMARK 4 SWISS-PROT RESIDUE PDB SEQRES 2EDA 51
REMARK 4 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 2EDA 52
REMARK 4 ILE 120 LEU 120 2EDA 53
REMARK 5 2EDA 54
REMARK 5 THE DEHALOGENASE HAS BEEN SOAKED IN 5 MM IODOACETAMIDE. 2EDA 55
REMARK 5 ONLY THE IODIDE WAS FOUND, INCLUDED BETWEEN TRP 125 AND 2EDA 56
REMARK 5 TRP 175. 2EDA 57
SEQRES 1 310 MET ILE ASN ALA ILE ARG THR PRO ASP GLN ARG PHE SER 2EDA 58
SEQRES 2 310 ASN LEU ASP GLN TYR PRO PHE SER PRO ASN TYR LEU ASP 2EDA 59
SEQRES 3 310 ASP LEU PRO GLY TYR PRO GLY LEU ARG ALA HIS TYR LEU 2EDA 60
SEQRES 4 310 ASP GLU GLY ASN SER ASP ALA GLU ASP VAL PHE LEU CYS 2EDA 61
SEQRES 5 310 LEU HIS GLY GLU PRO THR TRP SER TYR LEU TYR ARG LYS 2EDA 62
SEQRES 6 310 MET ILE PRO VAL PHE ALA GLU SER GLY ALA ARG VAL ILE 2EDA 63
SEQRES 7 310 ALA PRO ASP PHE PHE GLY PHE GLY LYS SER ASP LYS PRO 2EDA 64
SEQRES 8 310 VAL ASP GLU GLU ASP TYR THR PHE GLU PHE HIS ARG ASN 2EDA 65
SEQRES 9 310 PHE LEU LEU ALA LEU ILE GLU ARG LEU ASP LEU ARG ASN 2EDA 66
SEQRES 10 310 ILE THR LEU VAL VAL GLN ASP TRP GLY GLY PHE LEU GLY 2EDA 67
SEQRES 11 310 LEU THR LEU PRO MET ALA ASP PRO SER ARG PHE LYS ARG 2EDA 68
SEQRES 12 310 LEU ILE ILE MET ASN ALA CYS LEU MET THR ASP PRO VAL 2EDA 69
SEQRES 13 310 THR GLN PRO ALA PHE SER ALA PHE VAL THR GLN PRO ALA 2EDA 70
SEQRES 14 310 ASP GLY PHE THR ALA TRP LYS TYR ASP LEU VAL THR PRO 2EDA 71
SEQRES 15 310 SER ASP LEU ARG LEU ASP GLN PHE MET LYS ARG TRP ALA 2EDA 72
SEQRES 16 310 PRO THR LEU THR GLU ALA GLU ALA SER ALA TYR ALA ALA 2EDA 73
SEQRES 17 310 PRO PHE PRO ASP THR SER TYR GLN ALA GLY VAL ARG LYS 2EDA 74
SEQRES 18 310 PHE PRO LYS MET VAL ALA GLN ARG ASP GLN ALA CYS ILE 2EDA 75
SEQRES 19 310 ASP ILE SER THR GLU ALA ILE SER PHE TRP GLN ASN ASP 2EDA 76
SEQRES 20 310 TRP ASN GLY GLN THR PHE MET ALA ILE GLY MET LYS ASP 2EDA 77
SEQRES 21 310 LYS LEU LEU GLY PRO ASP VAL MET TYR PRO MET LYS ALA 2EDA 78
SEQRES 22 310 LEU ILE ASN GLY CYS PRO GLU PRO LEU GLU ILE ALA ASP 2EDA 79
SEQRES 23 310 ALA GLY HIS PHE VAL GLN GLU PHE GLY GLU GLN VAL ALA 2EDA 80
SEQRES 24 310 ARG GLU ALA LEU LYS HIS PHE ALA GLU THR GLU 2EDA 81
FTNOTE 1 2EDA 82
FTNOTE 1 RESIDUES 57 AND 168 ARE CIS PROLINES. 2EDA 83
HET I 700 1 IODIDE ION 2EDA 84
FORMUL 2 I I1 - 2EDA 85
FORMUL 3 HOH *214(H2 O1) 2EDA 86
HELIX 1 A1 SER 60 GLU 72 1 2EDA 87
HELIX 2 A2 PHE 99 ARG 112 1 2EDA 88
HELIX 3 A3 ASP 124 GLY 130 1 2EDA 89
HELIX 4 A4 PRO 159 PHE 164 1 2EDA 90
HELIX 5 A5 PHE 172 VAL 180 1 2EDA 91
HELIX 6 A6 LEU 187 TRP 194 1 2EDA 92
HELIX 7 A7 GLU 200 ALA 207 1 2EDA 93
HELIX 8 A8 THR 213 ALA 227 1 2EDA 94
HELIX 9 A9 GLN 231 ASN 246 1 2EDA 95
HELIX 10 A10 PRO 265 LEU 274 1 2EDA 96
HELIX 11 A11 VAL 291 HIS 305 1 2EDA 97
SHEET 1 S1 8 SER 21 LEU 25 0 2EDA 98
SHEET 2 S1 8 ALA 36 GLU 41 -1 2EDA 99
SHEET 3 S1 8 ARG 76 PRO 80 -1 2EDA 100
SHEET 4 S1 8 VAL 49 HIS 54 1 2EDA 101
SHEET 5 S1 8 ILE 118 VAL 122 1 2EDA 102
SHEET 6 S1 8 PHE 141 MET 147 1 2EDA 103
SHEET 7 S1 8 GLN 251 GLY 257 1 2EDA 104
SHEET 8 S1 8 GLU 280 ILE 284 1 2EDA 105
TURN 1 T1 ASP 9 PHE 12 NEAR 3/10 TURN 2EDA 106
TURN 2 T2 LEU 28 TYR 31 REVERSE TURN II 2EDA 107
TURN 3 T3 ASN 43 ALA 46 NEAR REVERSE TURN I 2EDA 108
TURN 4 T4 GLY 55 THR 58 NEAR CIS-PROLINE TURN (VI/B) 2EDA 109
TURN 5 T5 PHE 82 PHE 85 NEAR REVERSE TURN II 2EDA 110
TURN 6 T6 PHE 85 SER 88 NEAR REVERSE TURN II' 2EDA 111
TURN 7 T7 ASP 93 ASP 96 3/10 TURN 2EDA 112
TURN 8 T8 GLN 123 TRP 125 "NUCLEOPHILE ELBOW" 2EDA 113
TURN 9 T9 PRO 138 PHE 141 NEAR 310 TURN 2EDA 114
TURN 10 T10 ASP 154 THR 157 OPEN TURN III 2EDA 115
TURN 11 T11 THR 166 ALA 169 OPEN CIS-PROLINE TURN (VI/B) 2EDA 116
TURN 12 T12 THR 213 GLN 216 REVERSE TURN I 2EDA 117
TURN 13 T13 ILE 275 CYS 278 REVERSE TURN II 2EDA 118
TURN 14 T14 ILE 284 ALA 287 NEAR REVERSE TURN I 2EDA 119
CRYST1 95.100 73.000 41.400 90.00 90.00 90.00 P 21 21 2 4 2EDA 120
ORIGX1 1.000000 0.000000 0.000000 0.00000 2EDA 121
ORIGX2 0.000000 1.000000 0.000000 0.00000 2EDA 122
ORIGX3 0.000000 0.000000 1.000000 0.00000 2EDA 123
SCALE1 0.010515 0.000000 0.000000 0.00000 2EDA 124
SCALE2 0.000000 0.013699 0.000000 0.00000 2EDA 125
SCALE3 0.000000 0.000000 0.024155 0.00000 2EDA 126 |