Header list of 2g0k.pdb file
Complete list - r 9 2 Bytes
HEADER ANTIBIOTIC 13-FEB-06 2G0K TITLE SOLUTION STRUCTURE OF NEOCARZINOSTATIN APO-PROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: NEOCARZINOSTATIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: NCS, MITOMALCIN, MMC; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CARZINOSTATICUS; SOURCE 3 ORGANISM_TAXID: 1897; SOURCE 4 GENE: NCSA; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HB2151; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PCANTABB5 KEYWDS BETA SANDWICH, IGG FOLD, ANTIBIOTIC EXPDTA SOLUTION NMR NUMMDL 47 AUTHOR F.W.MUSKETT,R.G.STONEMAN,S.CADDICK,D.N.WOOLFSON REVDAT 4 09-MAR-22 2G0K 1 REMARK SEQADV REVDAT 3 24-FEB-09 2G0K 1 VERSN REVDAT 2 11-APR-06 2G0K 1 JRNL REVDAT 1 28-MAR-06 2G0K 0 JRNL AUTH S.CADDICK,F.W.MUSKETT,R.G.STONEMAN,D.N.WOOLFSON JRNL TITL SYNTHETIC LIGANDS FOR APO-NEOCARZINOSTATIN JRNL REF J.AM.CHEM.SOC. V. 128 4204 2006 JRNL REFN ISSN 0002-7863 JRNL PMID 16568976 JRNL DOI 10.1021/JA058419I REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 TITL SOLUTION STRUCTURE OF A NOVEL CHROMOPROTEIN DERIVED FROM REMARK 1 TITL 2 APO-NEOCARZINOSTATIN AND A SYNTHETIC CHROMOPHORE. REMARK 1 REF BIOCHEMISTRY V. 41 11731 2002 REMARK 1 REFN ISSN 0006-2960 REMARK 1 PMID 12269815 REMARK 1 DOI 10.1021/BI0262146 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 2.3 REV 2005.356.10.50, CYANA 1.1 REMARK 3 AUTHORS : F. DELAGLIO (NMRPIPE), P. GUENTERT (CYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2G0K COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-FEB-06. REMARK 100 THE DEPOSITION ID IS D_1000036536. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 50MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM APO-NEOCARZINOSTATIN U REMARK 210 -15N,13C; 25 MM SODIUM PHOSPHATE, REMARK 210 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; 3D_15N- REMARK 210 SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS; INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SPARKY 3.11 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 47 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-47 REMARK 465 RES C SSSEQI REMARK 465 HIS A -8 REMARK 465 HIS A -7 REMARK 465 HIS A -6 REMARK 465 HIS A -5 REMARK 465 HIS A -4 REMARK 465 HIS A -3 REMARK 465 LEU A -2 REMARK 465 GLN A -1 REMARK 465 GLY A 0 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 HG12 VAL A 44 HE1 TRP A 83 0.35 REMARK 500 HB3 TYR A 32 HD12 LEU A 97 0.44 REMARK 500 HD2 PRO A 3 HA PRO A 105 0.60 REMARK 500 O ASP A 33 HA LEU A 97 0.67 REMARK 500 HB3 TYR A 32 CD1 LEU A 97 0.72 REMARK 500 O CYS A 93 HG13 ILE A 110 0.81 REMARK 500 HG22 VAL A 34 HB3 LEU A 97 0.88 REMARK 500 HB1 ALA A 2 HG3 GLU A 106 0.88 REMARK 500 CG1 VAL A 44 HE1 TRP A 83 0.89 REMARK 500 CB TYR A 32 HD12 LEU A 97 0.90 REMARK 500 HA GLN A 94 HG12 ILE A 110 0.90 REMARK 500 HG12 VAL A 44 NE1 TRP A 83 1.04 REMARK 500 HG2 PRO A 3 HB3 PRO A 105 1.14 REMARK 500 HA2 GLY A 12 H ASN A 113 1.15 REMARK 500 HB2 ALA A 2 HA GLU A 106 1.16 REMARK 500 C ASP A 33 HA LEU A 97 1.18 REMARK 500 CD PRO A 3 HA PRO A 105 1.18 REMARK 500 HB2 ASP A 41 HZ2 TRP A 83 1.19 REMARK 500 HE21 GLN A 36 HZ PHE A 73 1.20 REMARK 500 HA VAL A 34 O GLY A 96 1.22 REMARK 500 HB2 ALA A 2 CA GLU A 106 1.25 REMARK 500 HB2 ALA A 2 N GLU A 106 1.27 REMARK 500 HG LEU A 67 HG23 VAL A 95 1.33 REMARK 500 HB2 CYS A 93 HD11 ILE A 110 1.33 REMARK 500 HD2 PRO A 3 CA PRO A 105 1.37 REMARK 500 O ASP A 33 CA LEU A 97 1.37 REMARK 500 HB2 GLN A 94 O VAL A 108 1.37 REMARK 500 HB3 ASP A 33 O SER A 98 1.46 REMARK 500 CB TYR A 32 CD1 LEU A 97 1.48 REMARK 500 O CYS A 47 H PHE A 76 1.49 REMARK 500 O LEU A 77 H GLY A 80 1.50 REMARK 500 HG22 VAL A 40 CD1 TRP A 83 1.52 REMARK 500 CB ALA A 2 HA GLU A 106 1.54 REMARK 500 HA ALA A 5 O ALA A 22 1.54 REMARK 500 O THR A 4 H ALA A 24 1.54 REMARK 500 O CYS A 88 HB2 PHE A 112 1.58 REMARK 500 O ASP A 33 H SER A 98 1.58 REMARK 500 C CYS A 93 HG13 ILE A 110 1.58 REMARK 500 O ASP A 87 H THR A 90 1.59 REMARK 500 HG2 PRO A 3 CB PRO A 105 1.60 REMARK 500 O CYS A 93 CG1 ILE A 110 1.79 REMARK 500 O ASP A 33 C LEU A 97 1.87 REMARK 500 CG1 VAL A 44 NE1 TRP A 83 1.88 REMARK 500 C ASP A 33 CA LEU A 97 1.93 REMARK 500 O ASP A 33 N SER A 98 1.94 REMARK 500 CB ASP A 33 O SER A 98 1.95 REMARK 500 O THR A 4 N ALA A 24 2.01 REMARK 500 CA VAL A 34 O GLY A 96 2.09 REMARK 500 N GLY A 35 O GLY A 96 2.17 REMARK 500 CB ALA A 2 CA GLU A 106 2.17 REMARK 500 REMARK 500 THIS ENTRY HAS 3102 CLOSE CONTACTS REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 ASP A 15 152.20 -45.05 REMARK 500 1 THR A 85 108.97 -58.01 REMARK 500 1 ASP A 99 -158.04 -99.93 REMARK 500 1 GLU A 106 118.10 -36.62 REMARK 500 2 SER A 72 145.11 -171.47 REMARK 500 2 ASP A 99 -163.33 -113.50 REMARK 500 2 GLU A 106 120.19 -37.68 REMARK 500 3 ASP A 15 152.68 -44.54 REMARK 500 3 ASP A 99 -163.63 -110.48 REMARK 500 3 GLU A 106 121.60 -37.67 REMARK 500 4 THR A 85 109.99 -54.95 REMARK 500 4 ASP A 99 -163.58 -106.86 REMARK 500 4 GLU A 106 133.88 -37.00 REMARK 500 5 SER A 72 149.43 -174.04 REMARK 500 5 ASP A 99 -160.23 -101.85 REMARK 500 6 ARG A 82 96.44 -60.62 REMARK 500 6 ALA A 91 -164.20 -125.68 REMARK 500 6 ASP A 99 -161.31 -109.92 REMARK 500 6 GLU A 106 126.09 -38.49 REMARK 500 7 ASP A 15 151.96 -47.73 REMARK 500 7 THR A 85 104.70 -57.99 REMARK 500 7 ASP A 99 -162.41 -113.19 REMARK 500 7 GLU A 106 123.70 -35.45 REMARK 500 8 ASP A 99 -167.07 -115.12 REMARK 500 8 GLU A 106 122.82 -38.37 REMARK 500 9 ASP A 15 152.39 -44.78 REMARK 500 9 THR A 85 104.70 -58.28 REMARK 500 9 ALA A 91 -164.21 -127.36 REMARK 500 9 ASP A 99 -158.09 -108.67 REMARK 500 9 GLU A 106 124.83 -38.37 REMARK 500 10 ASP A 15 152.39 -45.05 REMARK 500 10 THR A 85 107.75 -59.46 REMARK 500 10 ASP A 99 -162.03 -103.15 REMARK 500 10 GLU A 106 133.25 -36.45 REMARK 500 11 THR A 42 112.01 -38.04 REMARK 500 11 ASP A 99 -160.93 -114.75 REMARK 500 11 GLU A 106 125.44 -37.32 REMARK 500 12 ASP A 15 151.20 -44.71 REMARK 500 12 ARG A 82 91.07 -62.81 REMARK 500 12 ALA A 91 -166.20 -128.74 REMARK 500 12 ASP A 99 -164.24 -115.14 REMARK 500 12 GLU A 106 124.71 -38.01 REMARK 500 13 ASP A 15 153.77 -47.04 REMARK 500 13 THR A 85 106.42 -55.17 REMARK 500 13 ASN A 103 -150.27 -59.11 REMARK 500 13 GLU A 106 124.30 -34.34 REMARK 500 14 ASP A 99 -165.45 -110.11 REMARK 500 14 GLU A 106 117.26 -38.64 REMARK 500 15 ASP A 99 -157.97 -107.13 REMARK 500 15 GLU A 106 120.83 -37.59 REMARK 500 REMARK 500 THIS ENTRY HAS 142 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1J5H RELATED DB: PDB REMARK 900 NEOCARZINOSTATIN APO-PROTEIN U-15N ONLY REMARK 900 RELATED ID: 1J5I RELATED DB: PDB REMARK 900 APO-PROTEIN BOUND TO A SYNTHETIC CHROMOPHORE REMARK 900 RELATED ID: 2G0L RELATED DB: PDB DBREF 2G0K A 1 113 UNP P0A3R9 NCZS_STRCZ 35 147 SEQADV 2G0K HIS A -8 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K HIS A -7 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K HIS A -6 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K HIS A -5 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K HIS A -4 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K HIS A -3 UNP P0A3R9 EXPRESSION TAG SEQADV 2G0K LEU A -2 UNP P0A3R9 CLONING ARTIFACT SEQADV 2G0K GLN A -1 UNP P0A3R9 CLONING ARTIFACT SEQADV 2G0K GLY A 0 UNP P0A3R9 CLONING ARTIFACT SEQRES 1 A 122 HIS HIS HIS HIS HIS HIS LEU GLN GLY ALA ALA PRO THR SEQRES 2 A 122 ALA THR VAL THR PRO SER SER GLY LEU SER ASP GLY THR SEQRES 3 A 122 VAL VAL LYS VAL ALA GLY ALA GLY LEU GLN ALA GLY THR SEQRES 4 A 122 ALA TYR ASP VAL GLY GLN CYS ALA TRP VAL ASP THR GLY SEQRES 5 A 122 VAL LEU ALA CYS ASN PRO ALA ASP PHE SER SER VAL THR SEQRES 6 A 122 ALA ASP ALA ASN GLY SER ALA SER THR SER LEU THR VAL SEQRES 7 A 122 ARG ARG SER PHE GLU GLY PHE LEU PHE ASP GLY THR ARG SEQRES 8 A 122 TRP GLY THR VAL ASP CYS THR THR ALA ALA CYS GLN VAL SEQRES 9 A 122 GLY LEU SER ASP ALA ALA GLY ASN GLY PRO GLU GLY VAL SEQRES 10 A 122 ALA ILE SER PHE ASN SHEET 1 A 3 THR A 4 VAL A 7 0 SHEET 2 A 3 VAL A 18 ALA A 24 -1 O ALA A 24 N THR A 4 SHEET 3 A 3 SER A 62 THR A 68 -1 O LEU A 67 N VAL A 19 SHEET 1 B 4 VAL A 44 THR A 56 0 SHEET 2 B 4 ALA A 31 ASP A 41 -1 N ASP A 41 O VAL A 44 SHEET 3 B 4 CYS A 93 GLY A 96 -1 O GLN A 94 N CYS A 37 SHEET 4 B 4 VAL A 108 ALA A 109 -1 O VAL A 108 N VAL A 95 SHEET 1 C 2 SER A 72 LEU A 77 0 SHEET 2 C 2 THR A 81 ASP A 87 -1 O VAL A 86 N PHE A 73 SSBOND 1 CYS A 37 CYS A 47 1555 1555 2.38 SSBOND 2 CYS A 88 CYS A 93 1555 1555 2.09 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 MODEL 1
Complete list - r 9 2 Bytes