HEADER KINASE 12-APR-94 1PHP 1PHP 2 COMPND 3-PHOSPHOGLYCERATE KINASE (PGK) (E.C.2.7.2.3) 1PHP 3 SOURCE (BACILLUS STEAROTHERMOPHILUS) 1PHP 4 AUTHOR G.J.DAVIES,H.C.WATSON 1PHP 5 REVDAT 1 22-JUN-94 1PHP 0 1PHP 6 REMARK 1 1PHP 7 REMARK 1 REFERENCE 1 1PHP 8 REMARK 1 AUTH G.J.DAVIES,S.J.GAMBLIN,J.A.LITTLECHILD,Z.DAUTER, 1PHP 9 REMARK 1 AUTH 2 K.S.WILSON,H.C.WATSON 1PHP 10 REMARK 1 TITL STRUCTURE OF THE ADP COMPLEX OF THE 1PHP 11 REMARK 1 TITL 2 3-PHOSPHOGLYCERATE KINASE FROM BACILLUS 1PHP 12 REMARK 1 TITL 3 STEAROTHERMOPHILUS AT 1.65 ANGSTROMS 1PHP 13 REMARK 1 REF ACTA CRYSTALLOGR.,SECT.D V. 50 202 1994 1PHP 14 REMARK 1 REFN ASTM ABCRE6 DK ISSN 0907-4449 0766 1PHP 15 REMARK 1 REFERENCE 2 1PHP 16 REMARK 1 AUTH G.J.DAVIES,S.J.GAMBLIN,J.A.LITTLECHILD,H.C.WATSON 1PHP 17 REMARK 1 TITL THE STRUCTURE OF A THERMALLY STABLE 1PHP 18 REMARK 1 TITL 2 3-PHOSPHOGLYCERATE KINASE AND A COMPARISON WITH ITS 1PHP 19 REMARK 1 TITL 3 MESOPHILIC EQUIVALENT 1PHP 20 REMARK 1 REF PROTEINS.STRUCT.,FUNCT., V. 15 283 1993 1PHP 21 REMARK 1 REF 2 GENET. 1PHP 22 REMARK 1 REFN ASTM PSFGEY US ISSN 0887-3585 0867 1PHP 23 REMARK 1 REFERENCE 3 1PHP 24 REMARK 1 AUTH G.J.DAVIES,S.J.GAMBLIN,J.A.LITTLECHILD,H.C.WATSON 1PHP 25 REMARK 1 TITL PURIFICATION, CRYSTALLISATION AND PRELIMINARY X-RAY 1PHP 26 REMARK 1 TITL 2 ANALYSIS OF THE 3-PHOSPHOGLYCERATE KINASE FROM 1PHP 27 REMARK 1 TITL 3 BACILLUS STEAROTHERMOPHILUS 1PHP 28 REMARK 1 REF J.MOL.BIOL. V. 227 1263 1992 1PHP 29 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 1PHP 30 REMARK 1 REFERENCE 4 1PHP 31 REMARK 1 AUTH G.J.DAVIES,J.A.LITTLECHILD,H.C.WATSON,L.HALL 1PHP 32 REMARK 1 TITL SEQUENCE AND EXPRESSION OF THE GENE ENCODING 1PHP 33 REMARK 1 TITL 2 3-PHOSPHOGLYCERATE KINASE FROM BACILLUS 1PHP 34 REMARK 1 TITL 3 STEAROTHERMOPHILUS 1PHP 35 REMARK 1 REF GENE V. 109 39 1991 1PHP 36 REMARK 1 REFN ASTM GENED6 NE ISSN 0378-1119 0861 1PHP 37 REMARK 2 1PHP 38 REMARK 2 RESOLUTION. 1.65 ANGSTROMS. 1PHP 39 REMARK 3 1PHP 40 REMARK 3 REFINEMENT. 1PHP 41 REMARK 3 PROGRAM 1 X-PLOR 1PHP 42 REMARK 3 AUTHORS 1 BRUNGER 1PHP 43 REMARK 3 PROGRAM 2 PROLSQ 1PHP 44 REMARK 3 AUTHORS 2 KONNERT,HENDRICKSON 1PHP 45 REMARK 3 R VALUE 0.156 1PHP 46 REMARK 3 1PHP 47 REMARK 3 NUMBER OF REFLECTIONS 44754 1PHP 48 REMARK 3 RESOLUTION RANGE 10.0 - 1.65 ANGSTROMS 1PHP 49 REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 1PHP 50 REMARK 3 PERCENT COMPLETION 94.0 1PHP 51 REMARK 3 1PHP 52 REMARK 3 NUMBER OF PROTEIN ATOMS 3008 1PHP 53 REMARK 3 NUMBER OF SOLVENT ATOMS 634 1PHP 54 REMARK 3 1PHP 55 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 1PHP 56 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 1PHP 57 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 1PHP 58 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 1PHP 59 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 1PHP 60 REMARK 3 BOND DISTANCE 0.019(0.020) 1PHP 61 REMARK 3 ANGLE DISTANCE 0.049(0.040) 1PHP 62 REMARK 3 PLANAR 1-4 DISTANCE 0.054(0.060) 1PHP 63 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.014(0.020) 1PHP 64 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.035(0.060) 1PHP 65 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 1PHP 66 REMARK 3 SINGLE TORSION CONTACT 0.179(0.300) 1PHP 67 REMARK 3 MULTIPLE TORSION CONTACT 0.281(0.300) 1PHP 68 REMARK 3 POSSIBLE HYDROGEN BOND 0.280(0.300) 1PHP 69 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 1PHP 70 REMARK 3 PLANAR 2.768(5.0) 1PHP 71 REMARK 3 STAGGERED 17.75(15.0) 1PHP 72 REMARK 3 ORTHONORMAL 41.91(20.0) 1PHP 73 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 1PHP 74 REMARK 3 MAIN-CHAIN BOND 2.300(3.000) 1PHP 75 REMARK 3 MAIN-CHAIN ANGLE 3.156(4.000) 1PHP 76 REMARK 3 SIDE-CHAIN BOND 5.907(5.000) 1PHP 77 REMARK 3 SIDE-CHAIN ANGLE 8.826(6.000) 1PHP 78 REMARK 4 1PHP 79 REMARK 4 THE NUCLEOTIDE SUBSTRATE WAS PRESENT IN THE CRYSTALLISATION 1PHP 80 REMARK 4 AS MGATP, BUT IN THE CRYSTAL STRUCTURE IT IS PRESENT AS 1PHP 81 REMARK 4 MGADP. 1PHP 82 REMARK 5 1PHP 83 REMARK 5 PDB ADVISORY NOTICE: 1PHP 84 REMARK 5 THERE ARE A FEW WATERS WHICH MAKE CLOSE CONTACT OF LESS 1PHP 85 REMARK 5 THAN 2.1 ANGSTROMS TO OTHER WATERS. 1PHP 86 SEQRES 1 394 MET ASN LYS LYS THR ILE ARG ASP VAL ASP VAL ARG GLY 1PHP 87 SEQRES 2 394 LYS ARG VAL PHE CYS ARG VAL ASP PHE ASN VAL PRO MET 1PHP 88 SEQRES 3 394 GLU GLN GLY ALA ILE THR ASP ASP THR ARG ILE ARG ALA 1PHP 89 SEQRES 4 394 ALA LEU PRO THR ILE ARG TYR LEU ILE GLU HIS GLY ALA 1PHP 90 SEQRES 5 394 LYS VAL ILE LEU ALA SER HIS LEU GLY ARG PRO LYS GLY 1PHP 91 SEQRES 6 394 LYS VAL VAL GLU GLU LEU ARG LEU ASP ALA VAL ALA LYS 1PHP 92 SEQRES 7 394 ARG LEU GLY GLU LEU LEU GLU ARG PRO VAL ALA LYS THR 1PHP 93 SEQRES 8 394 ASN GLU ALA VAL GLY ASP GLU VAL LYS ALA ALA VAL ASP 1PHP 94 SEQRES 9 394 ARG LEU ASN GLU GLY ASP VAL LEU LEU LEU GLU ASN VAL 1PHP 95 SEQRES 10 394 ARG PHE TYR PRO GLY GLU GLU LYS ASN ASP PRO GLU LEU 1PHP 96 SEQRES 11 394 ALA LYS ALA PHE ALA GLU LEU ALA ASP LEU TYR VAL ASN 1PHP 97 SEQRES 12 394 ASP ALA PHE GLY ALA ALA HIS ARG ALA HIS ALA SER THR 1PHP 98 SEQRES 13 394 GLU GLY ILE ALA HIS TYR LEU PRO ALA VAL ALA GLY PHE 1PHP 99 SEQRES 14 394 LEU MET GLU LYS GLU LEU GLU VAL LEU GLY LYS ALA LEU 1PHP 100 SEQRES 15 394 SER ASN PRO ASP ARG PRO PHE THR ALA ILE ILE GLY GLY 1PHP 101 SEQRES 16 394 ALA LYS VAL LYS ASP LYS ILE GLY VAL ILE ASP ASN LEU 1PHP 102 SEQRES 17 394 LEU GLU LYS VAL ASP ASN LEU ILE ILE GLY GLY GLY LEU 1PHP 103 SEQRES 18 394 ALA TYR THR PHE VAL LYS ALA LEU GLY HIS ASP VAL GLY 1PHP 104 SEQRES 19 394 LYS SER LEU LEU GLU GLU ASP LYS ILE GLU LEU ALA LYS 1PHP 105 SEQRES 20 394 SER PHE MET GLU LYS ALA LYS GLU LYS GLY VAL ARG PHE 1PHP 106 SEQRES 21 394 TYR MET PRO VAL ASP VAL VAL VAL ALA ASP ARG PHE ALA 1PHP 107 SEQRES 22 394 ASN ASP ALA ASN THR LYS VAL VAL PRO ILE ASP ALA ILE 1PHP 108 SEQRES 23 394 PRO ALA ASP TRP SER ALA LEU ASP ILE GLY PRO LYS THR 1PHP 109 SEQRES 24 394 ARG GLU LEU TYR ARG ASP VAL ILE ARG GLU SER LYS LEU 1PHP 110 SEQRES 25 394 VAL VAL TRP ASN GLY PRO MET GLY VAL PHE GLU MET ASP 1PHP 111 SEQRES 26 394 ALA PHE ALA HIS GLY THR LYS ALA ILE ALA GLU ALA LEU 1PHP 112 SEQRES 27 394 ALA GLU ALA LEU ASP THR TYR SER VAL ILE GLY GLY GLY 1PHP 113 SEQRES 28 394 ASP SER ALA ALA ALA VAL GLU LYS PHE GLY LEU ALA ASP 1PHP 114 SEQRES 29 394 LYS MET ASP HIS ILE SER THR GLY GLY GLY ALA SER LEU 1PHP 115 SEQRES 30 394 GLU PHE MET GLU GLY LYS GLN LEU PRO GLY VAL VAL ALA 1PHP 116 SEQRES 31 394 LEU GLU ASP LYS 1PHP 117 FTNOTE 1 1PHP 118 FTNOTE 1 CIS PROLINE - PRO 188 1PHP 119 HET ADP 395 27 ADENOSINE DIPHOSPHATE 1PHP 120 HET MG 1 1 MAGNESIUM ++ 1PHP 121 FORMUL 2 ADP C10 H15 N5 O10 P2 1PHP 122 FORMUL 3 MG MG1 ++ 1PHP 123 FORMUL 4 HOH *634(H2 O1) 1PHP 124 CRYST1 40.410 73.930 68.570 90.00 99.80 90.00 P 21 2 1PHP 125 ORIGX1 1.000000 0.000000 0.000000 0.00000 1PHP 126 ORIGX2 0.000000 1.000000 0.000000 0.00000 1PHP 127 ORIGX3 0.000000 0.000000 1.000000 0.00000 1PHP 128 SCALE1 0.024746 0.000000 0.004274 0.00000 1PHP 129 SCALE2 0.000000 0.013526 0.000000 0.00000 1PHP 130 SCALE3 0.000000 0.000000 0.014800 0.00000 1PHP 131