USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 55 hydrogens (46 hets) HEADER HYDROLASE INHIBITOR, TOXIN 14-FEB-96 1EVD TITLE NMR STRUCTURE OF CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: MOTUPORIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: NODULARIN-V SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; SOURCE 3 ORGANISM_TAXID: 32644; SOURCE 4 OTHER_DETAILS: ISOLATED FROM MARINE SPONGE KEYWDS CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR, HYDROLASE KEYWDS 2 INHIBITOR, TOXIN EXPDTA SOLUTION NMR AUTHOR J.R.BAGU,B.D.SYKES REVDAT 3 13-JUL-11 1EVD 1 VERSN REVDAT 2 24-FEB-09 1EVD 1 VERSN REVDAT 1 08-NOV-96 1EVD 0 JRNL AUTH J.R.BAGU,F.D.SONNICHSEN,D.WILLIAMS,R.J.ANDERSEN,B.D.SYKES, JRNL AUTH 2 C.F.HOLMES JRNL TITL COMPARISON OF THE SOLUTION STRUCTURES OF MICROCYSTIN-LR AND JRNL TITL 2 MOTUPORIN. JRNL REF NAT.STRUCT.BIOL. V. 2 114 1995 JRNL REFN ISSN 1072-8368 JRNL PMID 7749913 JRNL DOI 10.1038/NSB0295-114 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.F.B.HOLMES,M.P.BOLAND REMARK 1 TITL INHIBITORS OF PROTEIN PHOSPHATASE-1 AND-2A; TWO OF MAJOR REMARK 1 TITL 2 SERINE/THREONINE PROTEIN PHOSPHATASES INVOLVED IN CELLULAR REMARK 1 TITL 3 REGULATION REMARK 1 REF CURR.OPIN.STRUCT.BIOL. V. 3 934 1993 REMARK 1 REFN ISSN 0959-440X REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1EVD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 RES CSSEQI ATOMS REMARK 470 ACB A 1 OD1 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 CG ACB A 1 N VAL A 2 1.32 REMARK 500 N ACB A 1 C MDH A 5 1.32 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 VAL A 2 CG1 - CB - CG2 ANGL. DEV. = -9.6 DEGREES REMARK 500 VAL A 2 CA - CB - CG2 ANGL. DEV. = 9.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1EVC RELATED DB: PDB DBREF 1EVD A 1 5 NOR NOR00825 NOR00825 1 5 SEQRES 1 A 5 ACB VAL 1ZN FGA MDH HET ACB A 1 15 HET 1ZN A 3 50 HET FGA A 4 14 HET MDH A 5 14 HETNAM ACB 3-METHYL-BETA-D-ASPARTIC ACID HETNAM 1ZN (2S,3S,4E,6E,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL- HETNAM 2 1ZN 10-PHENYLDECA-4,6-DIENOIC ACID HETNAM FGA GAMMA-D-GLUTAMIC ACID HETNAM MDH N-METHYLDEHYDROBUTYRINE HETSYN ACB (3S)-3-METHYL-D-ASPARTIC ACID; D-METHYL ASPARTIC ACID HETSYN FGA D-GLUTAMIC ACID FORMUL 1 ACB C5 H9 N O4 FORMUL 1 1ZN C20 H29 N O3 FORMUL 1 FGA C5 H9 N O4 FORMUL 1 MDH C5 H9 N O2 LINK C ACB A 1 N VAL A 2 1555 1555 3.96 LINK CD FGA A 4 N MDH A 5 1555 1555 1.32 LINK C VAL A 2 N1 1ZN A 3 1555 1555 1.30 LINK C20 1ZN A 3 N FGA A 4 1555 1555 1.30 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 HETATM 1 C ACB A 1 2.446 1.907 -2.265 1.00 0.00 C HETATM 2 O ACB A 1 1.420 2.124 -1.611 1.00 0.00 O HETATM 3 OXT ACB A 1 2.511 0.914 -3.003 1.00 0.00 O HETATM 4 CA ACB A 1 3.666 2.852 -2.160 1.00 0.00 C HETATM 5 N ACB A 1 4.493 2.334 -1.074 1.00 0.00 N HETATM 6 CB ACB A 1 3.309 4.300 -1.999 1.00 0.00 C HETATM 7 CG ACB A 1 2.709 4.844 -0.712 1.00 0.00 C HETATM 8 C4 ACB A 1 4.466 5.181 -2.274 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.383 4.704 0.319 1.00 0.00 O HETATM 0 HB3 ACB A 1 2.493 4.316 -2.721 1.00 0.00 H new HETATM 0 HA ACB A 1 4.218 2.853 -3.100 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.274 4.947 -1.581 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.808 5.023 -3.297 1.00 0.00 H new HETATM 0 H41 ACB A 1 4.169 6.222 -2.147 1.00 0.00 H new ATOM 16 N VAL A 2 1.508 5.383 -0.621 1.00 0.00 N ATOM 17 CA VAL A 2 0.831 5.820 0.601 1.00 0.00 C ATOM 18 C VAL A 2 -0.168 4.765 1.046 1.00 0.00 C ATOM 19 O VAL A 2 -1.267 5.122 1.495 1.00 0.00 O ATOM 20 CB VAL A 2 0.462 7.363 0.614 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.534 8.119 -0.686 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.874 7.823 1.149 1.00 0.00 C ATOM 0 HA VAL A 2 1.512 5.852 1.451 1.00 0.00 H new ATOM 0 HB VAL A 2 1.272 7.586 1.308 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.254 9.159 -0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.551 8.075 -1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.151 7.671 -1.406 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.941 8.908 1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.675 7.369 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.971 7.524 2.193 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -7.398 -0.933 -3.062 1.00 0.00 C HETATM 33 O1 1ZN A 3 -6.743 -0.971 -1.826 1.00 0.00 O HETATM 34 C2 1ZN A 3 -5.407 -1.333 -1.916 1.00 0.00 C HETATM 35 C3 1ZN A 3 -5.116 -2.581 -2.743 1.00 0.00 C HETATM 36 C4 1ZN A 3 -6.159 -3.648 -3.029 1.00 0.00 C HETATM 37 C5 1ZN A 3 -7.053 -4.123 -2.061 1.00 0.00 C HETATM 38 C6 1ZN A 3 -8.144 -4.905 -2.440 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.327 -5.247 -3.779 1.00 0.00 C HETATM 40 C8 1ZN A 3 -7.409 -4.834 -4.738 1.00 0.00 C HETATM 41 C9 1ZN A 3 -6.323 -4.053 -4.364 1.00 0.00 C HETATM 42 C10 1ZN A 3 -4.576 -0.178 -2.405 1.00 0.00 C HETATM 43 C11 1ZN A 3 -5.053 0.691 -3.523 1.00 0.00 C HETATM 44 C12 1ZN A 3 -4.103 0.686 -1.290 1.00 0.00 C HETATM 45 C13 1ZN A 3 -2.835 1.056 -1.225 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.920 0.679 -2.352 1.00 0.00 C HETATM 47 C15 1ZN A 3 -2.429 1.676 -0.130 1.00 0.00 C HETATM 48 C16 1ZN A 3 -1.153 1.597 0.239 1.00 0.00 C HETATM 49 C17 1ZN A 3 -0.669 2.408 1.336 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.187 3.520 0.932 1.00 0.00 N HETATM 51 C18 1ZN A 3 0.018 1.612 2.437 1.00 0.00 C HETATM 52 C19 1ZN A 3 -0.875 0.772 3.283 1.00 0.00 C HETATM 53 C20 1ZN A 3 0.830 2.579 3.261 1.00 0.00 C HETATM 54 O3 1ZN A 3 0.489 3.730 3.569 1.00 0.00 O HETATM 0 H9 1ZN A 3 -9.192 -5.840 -4.075 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -8.854 -5.249 -1.688 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -6.896 -3.881 -1.010 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.756 -2.233 -3.711 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.282 -3.087 -2.256 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -5.128 -1.600 -0.897 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -6.908 -0.208 -3.711 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -1.609 1.407 3.779 1.00 0.00 H new HETATM 0 H27 1ZN A 3 -1.390 0.043 2.657 1.00 0.00 H new HETATM 0 H26 1ZN A 3 -0.281 0.250 4.033 1.00 0.00 H new HETATM 0 H25 1ZN A 3 0.652 0.869 1.953 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -1.588 2.829 1.743 1.00 0.00 H new HETATM 0 H21 1ZN A 3 -0.474 0.923 -0.283 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -3.137 2.250 0.468 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -7.359 -1.919 -3.525 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.888 -0.406 -2.447 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.289 1.114 -3.281 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.917 1.055 -2.148 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -4.804 1.015 -0.523 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -5.198 0.086 -4.418 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -5.997 1.158 -3.243 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.312 1.464 -3.724 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -3.776 -0.748 -2.877 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -5.591 -3.752 -5.113 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -7.541 -5.122 -5.781 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -8.438 -0.643 -2.914 1.00 0.00 H new HETATM 82 N FGA A 4 1.905 2.010 3.721 1.00 0.00 N HETATM 83 CA FGA A 4 2.861 2.665 4.609 1.00 0.00 C HETATM 84 C FGA A 4 2.978 1.832 5.914 1.00 0.00 C HETATM 85 O FGA A 4 4.055 1.309 6.252 1.00 0.00 O HETATM 86 CB FGA A 4 4.163 2.893 3.900 1.00 0.00 C HETATM 87 CG FGA A 4 4.920 1.738 3.242 1.00 0.00 C HETATM 88 CD FGA A 4 5.387 1.427 1.819 1.00 0.00 C HETATM 89 OE1 FGA A 4 4.268 1.471 1.286 1.00 0.00 O HETATM 0 HG3 FGA A 4 5.839 1.679 3.824 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.320 0.866 3.504 1.00 0.00 H new HETATM 0 HB3 FGA A 4 3.977 3.635 3.123 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.842 3.349 4.620 1.00 0.00 H new HETATM 0 HA FGA A 4 2.517 3.659 4.896 1.00 0.00 H new HETATM 96 N MDH A 5 6.206 1.058 0.852 1.00 0.00 N HETATM 97 CM MDH A 5 7.489 1.578 1.487 1.00 0.00 C HETATM 98 CA MDH A 5 6.631 0.777 -0.516 1.00 0.00 C HETATM 99 C MDH A 5 5.615 1.660 -1.243 1.00 0.00 C HETATM 100 O MDH A 5 6.060 1.412 -2.374 1.00 0.00 O HETATM 101 CB MDH A 5 7.635 -0.135 -0.796 1.00 0.00 C HETATM 102 CG MDH A 5 8.551 -0.894 0.158 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.260 0.810 1.430 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.824 2.468 0.954 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.302 1.829 2.531 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.133 -0.184 0.746 1.00 0.00 H new HETATM 0 HG2 MDH A 5 7.950 -1.511 0.826 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.226 -1.530 -0.415 1.00 0.00 H new HETATM 0 HB MDH A 5 7.794 -0.341 -1.855 1.00 0.00 H new TER 110 MDH A 5 CONECT 1 2 3 4 16 CONECT 2 1 CONECT 3 1 CONECT 4 1 5 6 10 CONECT 5 4 11 CONECT 6 4 7 8 12 CONECT 7 6 9 CONECT 8 6 13 14 15 CONECT 9 7 CONECT 10 4 CONECT 11 5 CONECT 12 6 CONECT 13 8 CONECT 14 8 CONECT 15 8 CONECT 16 1 CONECT 18 50 CONECT 32 33 55 56 57 CONECT 33 32 34 CONECT 34 33 35 42 58 CONECT 35 34 36 59 60 CONECT 36 35 37 41 CONECT 37 36 38 61 CONECT 38 37 39 62 CONECT 39 38 40 63 CONECT 40 39 41 64 CONECT 41 36 40 65 CONECT 42 34 43 44 66 CONECT 43 42 67 68 69 CONECT 44 42 45 70 CONECT 45 44 46 47 CONECT 46 45 71 72 73 CONECT 47 45 48 74 CONECT 48 47 49 75 CONECT 49 48 50 51 76 CONECT 50 18 49 77 CONECT 51 49 52 53 78 CONECT 52 51 79 80 81 CONECT 53 51 54 82 CONECT 54 53 CONECT 55 32 CONECT 56 32 CONECT 57 32 CONECT 58 34 CONECT 59 35 CONECT 60 35 CONECT 61 37 CONECT 62 38 CONECT 63 39 CONECT 64 40 CONECT 65 41 CONECT 66 42 CONECT 67 43 CONECT 68 43 CONECT 69 43 CONECT 70 44 CONECT 71 46 CONECT 72 46 CONECT 73 46 CONECT 74 47 CONECT 75 48 CONECT 76 49 CONECT 77 50 CONECT 78 51 CONECT 79 52 CONECT 80 52 CONECT 81 52 CONECT 82 53 83 90 CONECT 83 82 84 86 91 CONECT 84 83 85 CONECT 85 84 CONECT 86 83 87 92 93 CONECT 87 86 88 94 95 CONECT 88 87 89 96 CONECT 89 88 CONECT 90 82 CONECT 91 83 CONECT 92 86 CONECT 93 86 CONECT 94 87 CONECT 95 87 CONECT 96 88 97 98 CONECT 97 96 103 104 105 CONECT 98 96 99 101 CONECT 99 98 100 CONECT 100 99 CONECT 101 98 102 106 CONECT 102 101 107 108 109 CONECT 103 97 CONECT 104 97 CONECT 105 97 CONECT 106 101 CONECT 107 102 CONECT 108 102 CONECT 109 102 END