PDB Short entry for 4INS
HEADER HORMONE 10-JUL-89 4INS 4INSA 1
COMPND INSULIN 4INS 4
SOURCE PIG (SUS $SCROFA) 4INS 5
AUTHOR G.G.DODSON,E.J.DODSON,D.C.HODGKIN,N.W.ISAACS,M.VIJAYAN 4INS 6
REVDAT 3 31-JUL-94 4INSB 3 HETATM 4INSB 1
REVDAT 2 15-JUL-93 4INSA 1 HEADER 4INSA 2
REVDAT 1 15-APR-90 4INS 0 4INS 7
SPRSDE 15-APR-90 4INS 1INS 4INS 8
REMARK 1 4INS 9
REMARK 1 REFERENCE 1 4INS 10
REMARK 1 AUTH E.N.BAKER,T.L.BLUNDELL,J.F.CUTFIELD,S.M.CUTFIELD, 4INS 11
REMARK 1 AUTH 2 E.J.DODSON,G.G.DODSON,D.M.CROWFOOT HODGKIN, 4INS 12
REMARK 1 AUTH 3 R.E.HUBBARD,N.W.ISAACS,C.D.REYNOLDS,K.SAKABE, 4INS 13
REMARK 1 AUTH 4 N.SAKABE,N.M.VIJAYAN 4INS 14
REMARK 1 TITL THE STRUCTURE OF 2ZN PIG INSULIN CRYSTALS AT 1.5 4INS 15
REMARK 1 TITL 2 ANGSTROMS RESOLUTION 4INS 16
REMARK 1 REF PHILOS.TRANS.R.SOC.LONDON, V. 319 369 1988 4INS 17
REMARK 1 REF 2 SER.B 4INS 18
REMARK 1 REFN ASTM PTRBAE UK ISSN 0080-4622 441 4INS 19
REMARK 1 REFERENCE 2 4INS 20
REMARK 1 AUTH J.BORDAS,G.G.DODSON,H.GREWE,M.H.J.KOCH,B.KREBS, 4INS 21
REMARK 1 AUTH 2 J.RANDALL 4INS 22
REMARK 1 TITL A COMPARATIVE ASSESSMENT OF THE ZINC-PROTEIN 4INS 23
REMARK 1 TITL 2 COORDINATION IN 2*ZN-INSULIN AS DETERMINED BY X-RAY 4INS 24
REMARK 1 TITL 3 ABSORPTION FINE STRUCTURE (/EXAFS$) AND X-RAY 4INS 25
REMARK 1 TITL 4 CRYSTALLOGRAPHY 4INS 26
REMARK 1 REF PROC.R.SOC.LONDON,SER.B V. 219 21 1983 4INS 27
REMARK 1 REFN ASTM PRLBA4 UK ISSN 0080-4649 338 4INS 28
REMARK 1 REFERENCE 3 4INS 29
REMARK 1 AUTH E.J.DODSON,G.G.DODSON,D.C.HODGKIN,C.D.REYNOLDS 4INS 30
REMARK 1 TITL STRUCTURAL RELATIONSHIPS IN THE TWO-ZINC INSULIN 4INS 31
REMARK 1 TITL 2 HEXAMER 4INS 32
REMARK 1 REF CAN.J.BIOCHEM. V. 57 469 1979 4INS 33
REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 4INS 34
REMARK 1 REFERENCE 4 4INS 35
REMARK 1 AUTH N.W.ISAACS,R.C.AGARWAL 4INS 36
REMARK 1 TITL EXPERIENCE WITH FAST FOURIER LEAST SQUARES IN THE 4INS 37
REMARK 1 TITL 2 REFINEMENT OF THE CRYSTAL STRUCTURE OF RHOMBOHEDRAL 4INS 38
REMARK 1 TITL 3 2-*ZINC INSULIN AT 1.5 ANGSTROMS RESOLUTION 4INS 39
REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 34 782 1978 4INS 40
REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 4INS 41
REMARK 1 REFERENCE 5 4INS 42
REMARK 1 AUTH G.BENTLEY,G.DODSON,A.LEWITOVA 4INS 43
REMARK 1 TITL RHOMBOHEDRAL INSULIN CRYSTAL TRANSFORMATION 4INS 44
REMARK 1 REF J.MOL.BIOL. V. 126 871 1978 4INS 45
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 4INS 46
REMARK 1 REFERENCE 6 4INS 47
REMARK 1 AUTH E.J.DODSON,N.W.ISAACS,J.S.ROLLETT 4INS 48
REMARK 1 TITL A METHOD FOR FITTING SATISFACTORY MODELS TO SETS OF 4INS 49
REMARK 1 TITL 2 ATOMIC POSITIONS IN PROTEIN STRUCTURE REFINEMENTS 4INS 50
REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 32 311 1976 4INS 51
REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 4INS 52
REMARK 1 REFERENCE 7 4INS 53
REMARK 1 AUTH D.C.HODGKIN 4INS 54
REMARK 1 TITL VARIETIES OF INSULIN 4INS 55
REMARK 1 REF J.ENDOCRINOL. V. 63 1 1974 4INS 56
REMARK 1 REFN ASTM JOENAK UK ISSN 0022-0795 907 4INS 57
REMARK 1 REFERENCE 8 4INS 58
REMARK 1 AUTH D.C.HODGKIN 4INS 59
REMARK 1 TITL THE STRUCTURE OF INSULIN 4INS 60
REMARK 1 REF DAN.TIDSSKR.FARM. V. 46 1 1972 4INS 61
REMARK 1 REFN ASTM DTFAAN DK ISSN 0011-6513 168 4INS 62
REMARK 1 REFERENCE 9 4INS 63
REMARK 1 AUTH T.BLUNDELL,G.DODSON,D.HODGKIN,D.MERCOLA 4INS 64
REMARK 1 TITL INSULIN. THE STRUCTURE IN THE CRYSTAL AND ITS 4INS 65
REMARK 1 TITL 2 REFLECTION IN CHEMISTRY AND BIOLOGY 4INS 66
REMARK 1 REF ADV.PROTEIN CHEM. V. 26 279 1972 4INS 67
REMARK 1 REFN ASTM APCHA2 US ISSN 0065-3233 433 4INS 68
REMARK 1 REFERENCE 10 4INS 69
REMARK 1 AUTH T.L.BLUNDELL,J.F.CUTFIELD,E.J.DODSON,G.G.DODSON, 4INS 70
REMARK 1 AUTH 2 D.C.HODGKIN,D.A.MERCOLA 4INS 71
REMARK 1 TITL THE CRYSTAL STRUCTURE OF RHOMBOHEDRAL 2 ZINC 4INS 72
REMARK 1 TITL 2 INSULIN 4INS 73
REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 233 1972 4INS 74
REMARK 1 REF 2 QUANT.BIOL. 4INS 75
REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 4INS 76
REMARK 1 REFERENCE 11 4INS 77
REMARK 1 AUTH T.L.BLUNDELL,J.F.CUTFIELD,S.M.CUTFIELD,E.J.DODSON, 4INS 78
REMARK 1 AUTH 2 G.G.DODSON,D.C.HODGKIN,D.A.MERCOLA,M.VIJAYAN 4INS 79
REMARK 1 TITL ATOMIC POSITIONS IN RHOMBOHEDRAL 2-*ZINC INSULIN 4INS 80
REMARK 1 TITL 2 CRYSTALS 4INS 81
REMARK 1 REF NATURE V. 231 506 1971 4INS 82
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 4INS 83
REMARK 1 REFERENCE 12 4INS 84
REMARK 1 AUTH T.L.BLUNDELL,G.G.DODSON,E.DODSON,D.C.HODGKIN, 4INS 85
REMARK 1 AUTH 2 M.VIJAYAN 4INS 86
REMARK 1 TITL X-*RAY ANALYSIS AND THE STRUCTURE OF INSULIN 4INS 87
REMARK 1 REF RECENT PROG.HORM.RES. V. 27 1 1971 4INS 88
REMARK 1 REFN ASTM RPHRA6 US ISSN 0079-9963 908 4INS 89
REMARK 1 REFERENCE 13 4INS 90
REMARK 1 AUTH E.N.BAKER,G.DODSON 4INS 91
REMARK 1 TITL X-RAY DIFFRACTION DATA ON SOME CRYSTALLINE 4INS 92
REMARK 1 TITL 2 VARIETIES OF INSULIN 4INS 93
REMARK 1 REF J.MOL.BIOL. V. 54 605 1970 4INS 94
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 4INS 95
REMARK 1 REFERENCE 14 4INS 96
REMARK 1 AUTH M.J.ADAMS,T.L.BLUNDELL,E.J.DODSON,G.G.DODSON, 4INS 97
REMARK 1 AUTH 2 M.VIJAYAN,E.N.BAKER,M.M.HARDING,D.C.HODGKIN, 4INS 98
REMARK 1 AUTH 3 B.RIMMER,S.SHEAT 4INS 99
REMARK 1 TITL STRUCTURE OF RHOMBOHEDRAL 2 ZINC INSULIN CRYSTALS 4INS 100
REMARK 1 REF NATURE V. 224 491 1969 4INS 101
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 4INS 102
REMARK 1 REFERENCE 15 4INS 103
REMARK 1 EDIT M.O.DAYHOFF 4INS 104
REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 187 1972 4INS 105
REMARK 1 REF 2 AND STRUCTURE (DATA SECTION) 4INS 106
REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, 4INS 107
REMARK 1 PUBL 2 SILVER SPRING,MD. 4INS 108
REMARK 1 REFN ISBN 0-912466-02-2 435 4INS 109
REMARK 2 4INS 110
REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 4INS 111
REMARK 3 4INS 112
REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 4INS 113
REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 4INS 114
REMARK 3 VALUE IS 0.153. THE RMS DEVIATION FROM IDEALITY OF THE 4INS 115
REMARK 3 BOND LENGTHS IS 0.005 ANGSTROMS. THE RMS DEVIATION FROM 4INS 116
REMARK 3 IDEALITY OF THE BOND ANGLES IS 5.9 DEGREES. 4INS 117
REMARK 4 4INS 118
REMARK 4 SOLVENT MOLECULES ARE INCLUDED IN THE REFINEMENT 4INS 119
REMARK 4 CALCULATIONS. A COMPLETE SET OF SOLVENT COORDINATES IS 4INS 120
REMARK 4 INCLUDED IN THIS ENTRY. 4INS 121
REMARK 5 4INS 122
REMARK 5 THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT OF INSULIN CONSISTS OF 4INS 123
REMARK 5 TWO INSULIN MOLECULES EACH CONSISTING OF TWO CHAINS. THIS 4INS 124
REMARK 5 ENTRY PRESENTS COORDINATES FOR MOLECULES I (CHAIN 4INS 125
REMARK 5 INDICATORS *A* AND *B*) AND II (CHAIN INDICATORS *C* AND 4INS 126
REMARK 5 *D*). THE QUASI-TWO-FOLD AXIS THAT TRANSFORMS MOLECULE I 4INS 127
REMARK 5 INTO MOLECULE II IS GIVEN IN THE *MTRIX* RECORDS BELOW. 4INS 128
REMARK 5 APPLYING THE THREE-FOLD CRYSTALLOGRAPHIC AXIS YIELDS A 4INS 129
REMARK 5 HEXAMER AROUND THE AXIS. THERE ARE TWO ZINC IONS SITUATED 4INS 130
REMARK 5 ON THIS THREE-FOLD AXIS. COORDINATES FOR THE ZINC IONS AND 4INS 131
REMARK 5 SOME WATER MOLECULES ARE INCLUDED BELOW WITH A BLANK CHAIN 4INS 132
REMARK 5 INDICATOR. 4INS 133
REMARK 6 4INS 134
REMARK 6 SITES *D1* AND *D2* ARE THE DIMER-FORMING RESIDUES IN 4INS 135
REMARK 6 MOLECULES I AND II RESPECTIVELY. SITES *H1* AND *H2* ARE 4INS 136
REMARK 6 THE HEXAMER-FORMING RESIDUES IN MOLECULES I AND II 4INS 137
REMARK 6 RESPECTIVELY. SITES *SI1* AND *SI2* ARE THE 4INS 138
REMARK 6 SURFACE-INVARIANT RESIDUES IN MOLECULES I AND II, 4INS 139
REMARK 6 RESPECTIVELY, THAT ARE NOT INVOLVED IN DIMERIZATION. 4INS 140
REMARK 6 RESIDUE GLU A 4 IS INVARIANT AS A CARBOXYLIC ACID. 4INS 141
REMARK 6 RESIDUES HIS B 5 AND ARG B22 ARE INVARIANT IN INSULINS OF 4INS 142
REMARK 6 HIGH POTENCY ONLY. 4INS 143
REMARK 7 4INS 144
REMARK 7 THERE ARE TWO COORDINATION SITES IN THE HEXAMER. SITE 4INS 145
REMARK 7 *ZN1* COMPRISES RESIDUE HIS B 10 AND WATER HOH 4201 AND 4INS 146
REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE 4INS 147
REMARK 7 *ZN2* COMPRISES RESIDUE HIS D 10 AND WATER HOH 4513 AND 4INS 148
REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE 4INS 149
REMARK 7 *ZN1* IS OCTAHEDRALLY COORDINATED AROUND ZN1 AND SITE *ZN2* 4INS 150
REMARK 7 IS OCTAHEDRALLY COORDINATED AROUND ZN2. THE TWO SITES ARE 4INS 151
REMARK 7 VERY SIMILAR. 4INS 152
REMARK 7 BECAUSE THE COORDINATES OF THE SYMMETRY-RELATED ATOMS ARE 4INS 153
REMARK 7 NOT INCLUDED IN THIS ENTRY THE COMPLETE CONNECTIVITY OF 4INS 154
REMARK 7 ATOMS ZN1 AND ZN2 CANNOT BE SPECIFIED. PARTIAL 4INS 155
REMARK 7 CONNECTIVITY IS GIVEN BY 4INS 156
REMARK 7 CONECT 247 245 246 832 4INS 157
REMARK 7 CONECT 661 659 660 833 4INS 158
REMARK 7 CONECT 832 247 851 ... ... ... ... 4INS 159
REMARK 7 CONECT 833 661 895 ... ... ... ... 4INS 160
REMARK 7 CONECT 851 832 4INS 161
REMARK 7 CONECT 895 833 4INS 162
REMARK 7 . 4INS 163
REMARK 7 . 4INS 164
REMARK 7 . 4INS 165
REMARK 8 4INS 166
REMARK 8 SOME RESIDUES ARE APPARENTLY DISORDERED BUT DIFFICULT TO 4INS 167
REMARK 8 DESCRIBE IN TERMS OF ATOMIC POSITIONS. ALA B 30 IS ONE OF 4INS 168
REMARK 8 THESE RESIDUES. 4INS 169
REMARK 9 4INSA 3
REMARK 9 CORRECTION. CORRECT DEPOSITION DATE ON HEADER RECORD. 4INSA 4
REMARK 9 15-JUL-93. 4INSA 5
REMARK 10 4INSB 2
REMARK 10 CORRECTION. MOVE RESIDUE NUMBERS FOR HOH ATOMS TO THE 4INSB 3
REMARK 10 CORRECT COLUMNS. 31-JUL-94. 4INSB 4
SEQRES 1 A 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU 4INS 170
SEQRES 2 A 21 TYR GLN LEU GLU ASN TYR CYS ASN 4INS 171
SEQRES 1 B 30 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU 4INS 172
SEQRES 2 B 30 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR 4INS 173
SEQRES 3 B 30 THR PRO LYS ALA 4INS 174
SEQRES 1 C 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU 4INS 175
SEQRES 2 C 21 TYR GLN LEU GLU ASN TYR CYS ASN 4INS 176
SEQRES 1 D 30 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU 4INS 177
SEQRES 2 D 30 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR 4INS 178
SEQRES 3 D 30 THR PRO LYS ALA 4INS 179
FTNOTE 1 4INS 180
FTNOTE 1 THE QUASI-TWO-FOLD SYMMETRY BREAKS DOWN MOST SERIOUSLY AT 4INS 181
FTNOTE 1 RESIDUES 4INS 182
FTNOTE 1 GLY A 1 TO GLN A 5 AND GLY C 1 TO GLN C 5 4INS 183
FTNOTE 1 HIS B 5 AND HIS D 5 4INS 184
FTNOTE 1 PHE B 25 AND PHE D 25 4INS 185
FTNOTE 2 4INS 186
FTNOTE 2 THE FOLLOWING RESIDUES ARE DISORDERED - GLN B 4, VAL B 12, 4INS 187
FTNOTE 2 GLU B 21, ARG B 22, ARG D 22, LYS D 29. 4INS 188
FTNOTE 3 4INS 189
FTNOTE 3 SEE REMARK 8. 4INS 190
HET ZN 1 1 ZINC ION ON 3-FOLD CRYSTAL AXIS 4INS 191
HET ZN 2 1 ZINC ION ON 3-FOLD CRYSTAL AXIS 4INS 192
FORMUL 5 ZN 2(ZN1 ++) 4INS 193
FORMUL 6 HOH *350(H2 O1) 4INS 194
HELIX 1 A11 GLY A 1 ILE A 10 1 VAL 203 O H-BONDED TO HOH 4INS 195
HELIX 2 A12 SER A 12 GLU A 17 5 CNTCTS MOSTLY GT 3A,NOT IDEAL 4INS 196
HELIX 3 B11 SER B 9 GLY B 20 1 CYS 67 GLY 68, 3(10) CONTACTS 4INS 197
HELIX 4 A21 GLY C 1 ILE C 10 1 NOT IDEAL ALPH,SOME PI CNTCTS 4INS 198
HELIX 5 A22 SER C 12 GLU C 17 5 CNTCTS MOSTLY GT 3A,NOT IDEAL 4INS 199
HELIX 6 B21 SER D 9 GLY D 20 1 CYS 67,GLY 68, 3(10) CONTACTS 4INS 200
SHEET 1 B 2 PHE B 24 TYR B 26 0 4INS 201
SHEET 2 B 2 PHE D 24 TYR D 26 -1 N PHE B 24 O TYR D 26 4INS 202
TURN 1 1B1 CYS B 19 ARG B 22 4INS 203
TURN 2 1B2 GLY B 20 GLY B 23 4INS 204
TURN 3 2B1 CYS D 19 ARG D 22 4INS 205
TURN 4 2B2 GLY D 20 GLY D 23 4INS 206
SSBOND 1 CYS A 6 CYS A 11 4INS 207
SSBOND 2 CYS C 6 CYS C 11 4INS 208
SSBOND 3 CYS A 7 CYS B 7 4INS 209
SSBOND 4 CYS A 20 CYS B 19 4INS 210
SSBOND 5 CYS C 7 CYS D 7 4INS 211
SSBOND 6 CYS C 20 CYS D 19 4INS 212
SITE 1 D1 5 VAL B 12 TYR B 16 PHE B 24 PHE B 25 4INS 213
SITE 2 D1 5 TYR B 26 4INS 214
SITE 1 D2 5 VAL D 12 TYR D 16 PHE D 24 PHE D 25 4INS 215
SITE 2 D2 5 TYR D 26 4INS 216
SITE 1 H1 7 LEU A 13 TYR A 14 PHE B 1 GLU B 13 4INS 217
SITE 2 H1 7 ALA B 14 LEU B 17 VAL B 18 4INS 218
SITE 1 H2 7 LEU C 13 TYR C 14 PHE D 1 GLU D 13 4INS 219
SITE 2 H2 7 ALA D 14 LEU D 17 VAL D 18 4INS 220
SITE 1 SI1 7 GLY A 1 GLU A 4 GLN A 5 CYS A 7 4INS 221
SITE 2 SI1 7 TYR A 19 ASN A 21 CYS B 7 4INS 222
SITE 1 SI2 7 GLY C 1 GLU C 4 GLN C 5 CYS C 7 4INS 223
SITE 2 SI2 7 TYR C 19 ASN C 21 CYS D 7 4INS 224
CRYST1 82.500 82.500 34.000 90.00 90.00 120.00 R 3 18 4INS 225
ORIGX1 1.000000 0.000000 0.000000 0.00000 4INS 226
ORIGX2 0.000000 1.000000 0.000000 0.00000 4INS 227
ORIGX3 0.000000 0.000000 1.000000 0.00000 4INS 228
SCALE1 0.012121 0.006998 0.000000 0.00000 4INS 229
SCALE2 0.000000 0.013996 0.000000 0.00000 4INS 230
SCALE3 0.000000 0.000000 0.029412 0.00000 4INS 231
MTRIX1 1 -0.878620 -0.476960 0.023050 0.00000 1 4INS 232
MTRIX2 1 -0.477430 0.878370 -0.022860 0.00000 1 4INS 233
MTRIX3 1 -0.009350 -0.031090 -0.999470 0.00000 1 4INS 234