HEADER COMPLEX(SERINE PROTEINASE-INHIBITOR) 21-JAN-83 3SGB 3SGBE 1 COMPND PROTEINASE B FROM STREPTOMYCES GRISEUS (/SGPB$) 3SGB 4 COMPND 2 (E.C. NUMBER NOT ASSIGNED) COMPLEX WITH THIRD DOMAIN OF THE 3SGB 5 COMPND 3 TURKEY OVOMUCOID INHIBITOR (/OMTKY3$) 3SGB 6 SOURCE (STREPTOMYCES $GRISEUS, STRAIN K1) AND TURKEY (MELEAGRIS 3SGB 7 SOURCE 2 GALLOPAVO) 3SGB 8 AUTHOR R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.G.JAMES 3SGB 9 REVDAT 6 15-JUL-90 3SGBE 1 HEADER 3SGBE 2 REVDAT 5 09-JAN-89 3SGBD 3 REMARK FORMUL HETATM 3SGBD 1 REVDAT 4 17-FEB-84 3SGBC 1 JRNL 3SGBC 1 REVDAT 3 27-OCT-83 3SGBB 1 JRNL 3SGBB 1 REVDAT 2 30-SEP-83 3SGBA 1 REVDAT 3SGBA 1 REVDAT 1 12-JUL-83 3SGB 0 3SGBA 2 SPRSDE 12-JUL-83 3SGB 2SGB 3SGBA 3 JRNL AUTH R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.G.JAMES 3SGBB 2 JRNL TITL STRUCTURE OF THE COMPLEX OF STREPTOMYCES $GRISEUS 3SGBB 3 JRNL TITL 2 PROTEASE B AND THE THIRD DOMAIN OF THE TURKEY 3SGBB 4 JRNL TITL 3 OVOMUCOID INHIBITOR AT 1.8 ANGSTROMS RESOLUTION 3SGBB 5 JRNL REF BIOCHEMISTRY V. 22 4420 1983 3SGBC 2 JRNL REFN ASTM BICHAW US ISSN 0006-2960 033 3SGBB 7 REMARK 1 3SGB 17 REMARK 1 REFERENCE 1 3SGBD 2 REMARK 1 AUTH M.FUJINAGA,A.R.SIELECKI,R.J.READ,W.ARDELT, 3SGBD 3 REMARK 1 AUTH 2 M.LASKOWSKI *JUNIOR,M.N.G.JAMES 3SGBD 4 REMARK 1 TITL CRYSTAL AND MOLECULAR STRUCTURES OF THE COMPLEX OF 3SGBD 5 REMARK 1 TITL 2 ALPHA-*CHYMOTRYPSIN WITH ITS INHIBITOR TURKEY 3SGBD 6 REMARK 1 TITL 3 OVOMUCOID THIRD DOMAIN AT 1.8 ANGSTROMS RESOLUTION 3SGBD 7 REMARK 1 REF J.MOL.BIOL. V. 195 397 1987 3SGBD 8 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 3SGBD 9 REMARK 1 REFERENCE 2 3SGBD 10 REMARK 1 AUTH M.FUJINAGA,R.J.READ,A.SIELECKI,W.ARDELT, 3SGB 19 REMARK 1 AUTH 2 M.LASKOWSKI JUNIOR,M.N.G.JAMES 3SGB 20 REMARK 1 TITL REFINED CRYSTAL STRUCTURE OF THE MOLECULAR COMPLEX 3SGB 21 REMARK 1 TITL 2 OF STREPTOMYCES $GRISEUS PROTEASE B, A SERINE 3SGB 22 REMARK 1 TITL 3 PROTEASE, WITH THE THIRD DOMAIN OF THE OVOMUCOID 3SGB 23 REMARK 1 TITL 4 INHIBITOR FROM TURKEY 3SGB 24 REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 79 4868 1982 3SGB 25 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 3SGB 26 REMARK 1 REFERENCE 3 3SGBD 11 REMARK 1 AUTH M.N.G.JAMES,G.D.BRAYER,L.T.J.DELBAERE,A.R.SIELECKI, 3SGB 28 REMARK 1 AUTH 2 A.GERTLER 3SGB 29 REMARK 1 TITL CRYSTAL STRUCTURE STUDIES AND INHIBITION KINETICS 3SGB 30 REMARK 1 TITL 2 OF TRIPEPTIDE CHLOROMETHYL KETONE INHIBITORS WITH 3SGB 31 REMARK 1 TITL 3 STREPTOMYCES $GRISEUS PROTEASE B 3SGB 32 REMARK 1 REF J.MOL.BIOL. V. 139 423 1980 3SGB 33 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 3SGB 34 REMARK 1 REFERENCE 4 3SGBD 12 REMARK 1 AUTH L.T.J.DELBAERE,G.D.BRAYER,M.M.G.JAMES 3SGB 36 REMARK 1 TITL THE 2.8 ANGSTROMS RESOLUTION STRUCTURE OF 3SGB 37 REMARK 1 TITL 2 STREPTOMYCES $GRISEUS PROTEASE B AND ITS HOMOLOGY 3SGB 38 REMARK 1 TITL 3 WITH ALPHA-CHYMOTRYPSIN AND STREPTOMYCES $GRISEUS 3SGB 39 REMARK 1 TITL 4 PROTEASE A 3SGB 40 REMARK 1 REF CAN.J.BIOCHEM. V. 57 135 1979 3SGB 41 REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 3SGB 42 REMARK 1 REFERENCE 5 3SGBD 13 REMARK 1 AUTH M.N.G.JAMES,L.T.J.DELBAERE,G.D.BRAYER 3SGB 44 REMARK 1 TITL AMINO ACID SEQUENCE ALIGNMENT OF BACTERIAL AND 3SGB 45 REMARK 1 TITL 2 MAMMALIAN PANCREATIC SERINE PROTEASES BASED ON 3SGB 46 REMARK 1 TITL 3 TOPOLOGICAL EQUIVALENCES 3SGB 47 REMARK 1 REF CAN.J.BIOCHEM. V. 56 396 1978 3SGB 48 REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 3SGB 49 REMARK 1 REFERENCE 6 3SGBD 14 REMARK 1 AUTH M.N.G.JAMES 3SGB 51 REMARK 1 TITL RELATIONSHIP BETWEEN THE STRUCTURES AND ACTIVITIES 3SGB 52 REMARK 1 TITL 2 OF SOME MICROBIAL SERINE PROTEASES. /II$. 3SGB 53 REMARK 1 TITL 3 COMPARISON OF THE TERTIARY STRUCTURES OF MICROBIAL 3SGB 54 REMARK 1 TITL 4 AND PANCREATIC SERINE PROTEASES 3SGB 55 REMARK 1 REF MIAMI WINTER SYMP. V. 11 125 1976 3SGB 56 REMARK 1 REFN ASTM MIWSAE US ISSN 0097-0808 926 3SGB 57 REMARK 1 REFERENCE 7 3SGBD 15 REMARK 1 AUTH L.T.J.DELBAERE,W.L.B.HUTCHEON,M.N.G.JAMES, 3SGB 59 REMARK 1 AUTH 2 W.E.THEISSEN 3SGB 60 REMARK 1 TITL TERTIARY STRUCTURAL DIFFERENCES BETWEEN MICROBIAL 3SGB 61 REMARK 1 TITL 2 SERINE PROTEASES AND PANCREATIC SERINE ENZYMES 3SGB 62 REMARK 1 REF NATURE V. 257 758 1975 3SGB 63 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 3SGB 64 REMARK 1 REFERENCE 8 3SGBD 16 REMARK 1 AUTH P.W.CODDING,L.T.J.DELBAERE,K.HAYAKAWA, 3SGB 66 REMARK 1 AUTH 2 W.L.B.HUTCHEON,M.N.G.JAMES,L.JURASEK 3SGB 67 REMARK 1 TITL 4.5 ANGSTROMS RESOLUTION STRUCTURE OF A BACTERIAL 3SGB 68 REMARK 1 TITL 2 SERINE PROTEASE FROM STREPTOMYCES GRISEUS 3SGB 69 REMARK 1 REF CAN.J.BIOCHEM. V. 52 208 1974 3SGB 70 REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 3SGB 71 REMARK 2 3SGB 72 REMARK 2 RESOLUTION. 1.8 ANGSTROMS. 3SGB 73 REMARK 3 3SGB 74 REMARK 3 REFINEMENT. RESTRAINED LEAST-SQUARES (HENDRICKSON AND 3SGB 75 REMARK 3 KONNERT). AFTER 58 CYCLES OF REFINEMENT, THE R FACTOR IS 3SGB 76 REMARK 3 0.125 FOR DATA IN THE RANGE 6.0 TO 1.8 ANGSTROMS. THE 3SGB 77 REMARK 3 OVERALL RMS ERROR IN THE COORDINATES IS ESTIMATED TO BE 3SGB 78 REMARK 3 0.14 ANGSTROMS. 3SGB 79 REMARK 4 3SGB 80 REMARK 4 THE ENZYME SGPB HAS BEEN ASSIGNED CHAIN INDICATOR E IN THIS 3SGB 81 REMARK 4 ENTRY. THE INHIBITOR OMTKY3 HAS BEEN ASSIGNED CHAIN 3SGB 82 REMARK 4 INDICATOR I. THE 185 RESIDUES OF SGPB ARE NUMBERED 3SGB 83 REMARK 4 ACCORDING TO AN ALIGNMENT OF THE SEQUENCE WITH THAT OF 3SGB 84 REMARK 4 CHYMOTRYPSINOGEN. THE FIRST SIX RESIDUES OF THE INHIBITOR 3SGB 85 REMARK 4 WERE NOT LOCATED. 3SGB 86 REMARK 5 3SGB 87 REMARK 5 THE SEVEN-STRANDED SHEETS BL1 AND BL2 PRESENTED ON SHEET 3SGB 88 REMARK 5 RECORDS BELOW ARE ACTUALLY SIX-STRANDED BETA BARRELS. THIS 3SGB 89 REMARK 5 IS DENOTED BY THE FIRST STRAND RECURRING AS THE LAST 3SGB 90 REMARK 5 STRAND. 3SGB 91 REMARK 6 3SGBA 4 REMARK 6 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 3SGBA 5 REMARK 7 3SGBB 8 REMARK 7 CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 3SGBB 9 REMARK 7 27-OCT-83. 3SGBB 10 REMARK 8 3SGBC 3 REMARK 8 CORRECTION. CORRECT JOURNAL NAME FOR JRNL REFERENCE. 3SGBC 4 REMARK 8 17-FEB-84. 3SGBC 5 REMARK 9 3SGBD 17 REMARK 9 THE WATER MOLECULES HAVE BEEN NUMBERED TO REFLECT THEIR 3SGBD 18 REMARK 9 ACCURACY, WITH HOH 1 BEING THE MOST ACCURATE. 3SGBD 19 REMARK 10 3SGBD 20 REMARK 10 CORRECTION. INSERT 182 HETATM RECORDS CONTAINING 3SGBD 21 REMARK 10 COORDINATES FOR WATER MOLECULES. INSERT CORRESPONDING 3SGBD 22 REMARK 10 FORMUL RECORD. INSERT NEW PUBLICATION AS REFERENCE 1 AND 3SGBD 23 REMARK 10 RENUMBER THE OTHERS. INSERT REMARK 9. 09-JAN-89. 3SGBD 24 REMARK 11 3SGBE 3 REMARK 11 CORRECTION. CORRECT CLASSIFICATION ON HEADER RECORD. 3SGBE 4 REMARK 11 15-JUL-90. 3SGBE 5 SEQRES 1 E 185 ILE SER GLY GLY ASP ALA ILE TYR SER SER THR GLY ARG 3SGB 92 SEQRES 2 E 185 CYS SER LEU GLY PHE ASN VAL ARG SER GLY SER THR TYR 3SGB 93 SEQRES 3 E 185 TYR PHE LEU THR ALA GLY HIS CYS THR ASP GLY ALA THR 3SGB 94 SEQRES 4 E 185 THR TRP TRP ALA ASN SER ALA ARG THR THR VAL LEU GLY 3SGB 95 SEQRES 5 E 185 THR THR SER GLY SER SER PHE PRO ASN ASN ASP TYR GLY 3SGB 96 SEQRES 6 E 185 ILE VAL ARG TYR THR ASN THR THR ILE PRO LYS ASP GLY 3SGB 97 SEQRES 7 E 185 THR VAL GLY GLY GLN ASP ILE THR SER ALA ALA ASN ALA 3SGB 98 SEQRES 8 E 185 THR VAL GLY MET ALA VAL THR ARG ARG GLY SER THR THR 3SGB 99 SEQRES 9 E 185 GLY THR HIS SER GLY SER VAL THR ALA LEU ASN ALA THR 3SGB 100 SEQRES 10 E 185 VAL ASN TYR GLY GLY GLY ASP VAL VAL TYR GLY MET ILE 3SGB 101 SEQRES 11 E 185 ARG THR ASN VAL CYS ALA GLU PRO GLY ASP SER GLY GLY 3SGB 102 SEQRES 12 E 185 PRO LEU TYR SER GLY THR ARG ALA ILE GLY LEU THR SER 3SGB 103 SEQRES 13 E 185 GLY GLY SER GLY ASN CYS SER SER GLY GLY THR THR PHE 3SGB 104 SEQRES 14 E 185 PHE GLN PRO VAL THR GLU ALA LEU VAL ALA TYR GLY VAL 3SGB 105 SEQRES 15 E 185 SER VAL TYR 3SGB 106 SEQRES 1 I 56 LEU ALA ALA VAL SER VAL ASP CYS SER GLU TYR PRO LYS 3SGB 107 SEQRES 2 I 56 PRO ALA CYS THR LEU GLU TYR ARG PRO LEU CYS GLY SER 3SGB 108 SEQRES 3 I 56 ASP ASN LYS THR TYR GLY ASN LYS CYS ASN PHE CYS ASN 3SGB 109 SEQRES 4 I 56 ALA VAL VAL GLU SER ASN GLY THR LEU THR LEU SER HIS 3SGB 110 SEQRES 5 I 56 PHE GLY LYS CYS 3SGB 111 FORMUL 3 HOH *182(H2 O1) 3SGBD 25 HELIX 1 HA PRO E 230 TYR E 237 1 3SGB 112 HELIX 2 HB ASN I 33 GLU I 43 1 3SGB 113 SHEET 1 BL1 7 GLY E 19 SER E 33 0 3SGB 114 SHEET 2 BL1 7 GLY E 40 SER E 48B-1 3SGB 115 SHEET 3 BL1 7 THR E 49 THR E 54 -1 3SGB 116 SHEET 4 BL1 7 TYR E 103 THR E 109 -1 3SGB 117 SHEET 5 BL1 7 THR E 83 SER E 93 -1 3SGB 118 SHEET 6 BL1 7 THR E 64 ALA E 68 -1 3SGB 119 SHEET 7 BL1 7 GLY E 19 SER E 33 -1 3SGB 120 SHEET 1 BL2 7 GLY E 133 GLY E 140 0 3SGB 121 SHEET 2 BL2 7 GLY E 156 VAL E 169 -1 3SGB 122 SHEET 3 BL2 7 VAL E 177 ASN E 184 -1 3SGB 123 SHEET 4 BL2 7 GLY E 223 GLN E 229 -1 3SGB 124 SHEET 5 BL2 7 ARG E 208 ASN E 219 -1 3SGB 125 SHEET 6 BL2 7 GLY E 196 SER E 201 -1 3SGB 126 SHEET 7 BL2 7 GLY E 133 GLY E 140 -1 3SGB 127 SHEET 1 SH1 3 ASN I 28 GLY I 32 0 3SGB 128 SHEET 2 SH1 3 ARG I 21 GLY I 25 -1 3SGB 129 SHEET 3 SH1 3 SER I 51 HIS I 52 -1 3SGB 130 TURN 1 T1 SER E 17 ASP E 29 3SGB 131 TURN 2 T2 SER E 48B THR E 49 3SGB 132 TURN 3 T3 ALA E 55 CYS E 58 3SGB 133 TURN 4 T4 THR E 59 ALA E 63 3SGB 134 TURN 5 T5 ASN E 78 ARG E 81 3SGB 135 TURN 6 T6 VAL E 119 GLN E 122 3SGB 136 TURN 7 T7 THR E 131 MET E 134 3SGB 137 TURN 8 T8 GLY E 172 ASP E 175 3SGB 138 TURN 9 T9 GLU E 192A ASP E 194 3SGB 139 TURN 10 T10 ASP E 194 GLY E 197 3SGB 140 TURN 11 T11 SER E 201 ARG E 208 3SGB 141 TURN 12 T12 GLY I 25 ASN I 28 3SGB 142 TURN 13 T13 VAL I 42 ASN I 45 3SGB 143 SSBOND 1 CYS E 42 CYS E 58 3SGB 144 SSBOND 2 CYS E 191 CYS E 220 3SGB 145 SSBOND 3 CYS I 8 CYS I 38 3SGB 146 SSBOND 4 CYS I 16 CYS I 35 3SGB 147 SSBOND 5 CYS I 24 CYS I 56 3SGB 148 CRYST1 45.350 54.520 45.650 90.00 119.20 90.00 P 21 2 3SGB 149 ORIGX1 .022051 0.000000 .012324 0.00000 3SGB 150 ORIGX2 0.000000 .018342 0.000000 0.00000 3SGB 151 ORIGX3 0.000000 0.000000 .025095 0.00000 3SGB 152 SCALE1 .022051 0.000000 .012324 0.00000 3SGB 153 SCALE2 0.000000 .018342 0.000000 0.00000 3SGB 154 SCALE3 0.000000 0.000000 .025095 0.00000 3SGB 155