Header list of 1j5i.pdb file
Complete list - b 23 2 Bytes
HEADER ANTIBIOTIC 02-MAY-02 1J5I TITLE SOLUTION STRUCTURE OF A NOVEL CHROMOPROTEIN DERIVED FROM APO- TITLE 2 NEOCARZINOSTATIN AND A SYNTHETIC CHROMOPHORE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (APO-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 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PCANTABB5 KEYWDS BETA SANDWICH, IGG FOLD, CHROMOPHORE, LIGAND, ANTIBIOTIC EXPDTA SOLUTION NMR NUMMDL 44 AUTHOR M.D.URBANIAK,F.W.MUSKETT,M.D.FINUCANE,S.CADDICK,D.N.WOOLFSON REVDAT 4 23-FEB-22 1J5I 1 REMARK SEQADV REVDAT 3 24-FEB-09 1J5I 1 VERSN REVDAT 2 11-DEC-02 1J5I 1 JRNL REVDAT 1 11-SEP-02 1J5I 0 JRNL AUTH M.D.URBANIAK,F.W.MUSKETT,M.D.FINUCANE,S.CADDICK,D.N.WOOLFSON JRNL TITL SOLUTION STRUCTURE OF A NOVEL CHROMOPROTEIN DERIVED FROM JRNL TITL 2 APO-NEOCARZINOSTATIN AND A SYNTHETIC CHROMOPHORE JRNL REF BIOCHEMISTRY V. 41 11731 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 12269815 JRNL DOI 10.1021/BI0262146 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 6.1C, DYANA REMARK 3 AUTHORS : VARIAN (VNMR), GUNTERT, MUMENTHALER, WURTHRICH REMARK 3 (DYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINTS FOR STRUCTURE CALCULATION: REMARK 3 INTERMOLECULAR NOES 20, INTRARESIDUE NOES 173, SEQUENTIAL NOES REMARK 3 (I, I + 1) 227, MEDIUM-RANGE NOES (I, I+2 - I+4) 115, LONG-RANGE REMARK 3 NOES (I, I>5) 295, PSI ANGLE RESTRAINTS 39, HYDROGEN BONDS 74, REMARK 3 DISULPHIDE BONDS 12. REMARK 4 REMARK 4 1J5I COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-MAY-02. REMARK 100 THE DEPOSITION ID IS D_1000001637. 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 : 25 MM SODIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1.0 MM U-15N 1, 1.0 MM 2, 25 MM REMARK 210 PHOSPHATE PH 5.0, 0.1 MM TSP, REMARK 210 0.005% SODIUM AZIDE W/V REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D 1H-1H-15N TOCSY; 3D 1H-1H-15N REMARK 210 NOESY; 3D HNHA; 3D HNHB; 2D 1H- REMARK 210 15N HSQC; 2D 1H-1H NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA; UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE SGI6X, XEASY 1.3.13 REMARK 210 METHOD USED : SIMULATED ANNEALING WITH TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 44 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON REMARK 210 -BOND ENERGY 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 1-44 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 O THR A 17 H VAL A 69 1.52 REMARK 500 O GLY A 84 H VAL A 86 1.59 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 ALA A 2 172.03 175.51 REMARK 500 1 THR A 4 -148.05 60.75 REMARK 500 1 PRO A 9 -160.85 -75.00 REMARK 500 1 SER A 10 -46.06 -136.76 REMARK 500 1 LEU A 13 60.32 -69.93 REMARK 500 1 ASP A 15 94.17 -36.01 REMARK 500 1 LEU A 26 -142.64 -85.25 REMARK 500 1 GLN A 27 89.70 -54.69 REMARK 500 1 ALA A 28 84.03 -58.24 REMARK 500 1 ALA A 38 168.10 177.37 REMARK 500 1 THR A 42 76.27 -64.86 REMARK 500 1 SER A 54 148.91 -33.17 REMARK 500 1 ASN A 60 34.87 -88.75 REMARK 500 1 PHE A 73 177.91 162.26 REMARK 500 1 TRP A 83 -91.22 -105.56 REMARK 500 1 THR A 85 -61.36 67.04 REMARK 500 1 VAL A 86 -35.18 86.83 REMARK 500 1 ALA A 109 87.09 -63.03 REMARK 500 1 SER A 111 -56.62 157.69 REMARK 500 2 ALA A 2 52.39 -155.93 REMARK 500 2 THR A 4 -146.63 63.34 REMARK 500 2 PRO A 9 -159.54 -74.95 REMARK 500 2 SER A 10 -58.31 -152.14 REMARK 500 2 ASP A 15 83.07 -58.28 REMARK 500 2 LEU A 26 -95.23 -104.93 REMARK 500 2 THR A 30 -157.51 -80.43 REMARK 500 2 ASP A 41 -154.08 -73.47 REMARK 500 2 SER A 54 129.78 -37.13 REMARK 500 2 ALA A 59 -32.26 -37.79 REMARK 500 2 ASN A 60 35.18 -88.56 REMARK 500 2 ARG A 71 -32.41 -36.73 REMARK 500 2 PHE A 73 -178.30 168.09 REMARK 500 2 TRP A 83 -84.57 -101.44 REMARK 500 2 THR A 85 -62.82 67.35 REMARK 500 2 VAL A 86 -32.78 88.55 REMARK 500 2 ALA A 109 91.55 -62.84 REMARK 500 2 SER A 111 -48.24 157.82 REMARK 500 3 ALA A 2 149.33 62.88 REMARK 500 3 THR A 4 -153.90 62.48 REMARK 500 3 PRO A 9 -158.77 -74.98 REMARK 500 3 SER A 10 -75.84 -148.73 REMARK 500 3 ASP A 15 64.47 -63.87 REMARK 500 3 LEU A 26 -143.57 -84.18 REMARK 500 3 GLN A 27 90.24 -49.49 REMARK 500 3 ALA A 28 83.80 -57.97 REMARK 500 3 THR A 42 79.19 -61.97 REMARK 500 3 LEU A 45 95.22 -57.43 REMARK 500 3 SER A 53 85.73 -150.68 REMARK 500 3 SER A 54 149.45 -35.96 REMARK 500 3 ASN A 60 35.87 -88.34 REMARK 500 REMARK 500 THIS ENTRY HAS 891 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCZ A 130 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5344 RELATED DB: BMRB REMARK 900 1H AND 15N ASSIGNMENTS DBREF 1J5I A 1 113 UNP P0A3R9 NCZS_STRCZ 35 147 SEQADV 1J5I HIS A -8 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I HIS A -7 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I HIS A -6 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I HIS A -5 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I HIS A -4 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I HIS A -3 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I LEU A -2 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I GLN A -1 UNP P0A3R9 EXPRESSION TAG SEQADV 1J5I GLY A 0 UNP P0A3R9 EXPRESSION TAG 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 HET NCZ A 130 42 HETNAM NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC HETNAM 2 NCZ ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER FORMUL 2 NCZ C18 H18 O6 SHEET 1 A 3 THR A 4 VAL A 7 0 SHEET 2 A 3 THR A 17 ALA A 24 -1 O ALA A 22 N THR A 6 SHEET 3 A 3 SER A 62 VAL A 69 -1 O THR A 65 N VAL A 21 SHEET 1 B 4 SER A 53 THR A 56 0 SHEET 2 B 4 ALA A 31 GLN A 36 -1 N TYR A 32 O VAL A 55 SHEET 3 B 4 GLN A 94 SER A 98 -1 O GLY A 96 N GLY A 35 SHEET 4 B 4 VAL A 108 ALA A 109 -1 O VAL A 108 N VAL A 95 SHEET 1 C 2 CYS A 37 TRP A 39 0 SHEET 2 C 2 LEU A 45 CYS A 47 -1 O ALA A 46 N ALA A 38 SHEET 1 D 2 SER A 72 LEU A 77 0 SHEET 2 D 2 ARG A 82 ASP A 87 -1 N TRP A 83 O GLY A 75 SSBOND 1 CYS A 37 CYS A 47 1555 1555 2.03 SSBOND 2 CYS A 88 CYS A 93 1555 1555 1.99 SITE 1 AC1 13 GLY A 35 CYS A 37 LEU A 45 CYS A 47 SITE 2 AC1 13 ASP A 51 GLN A 94 GLY A 96 LEU A 97 SITE 3 AC1 13 SER A 98 GLY A 102 ASN A 103 GLY A 104 SITE 4 AC1 13 GLU A 106 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 - b 23 2 Bytes