Header list of 1j57.pdb file
Complete list - 25 20 Bytes
HEADER PROTEIN BINDING 17-JAN-02 1J57
TITLE NUIA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NUIA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NOSTOC SP.;
SOURCE 3 ORGANISM_TAXID: 103690;
SOURCE 4 STRAIN: PCC 7120;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS NUCLEASE A INHIBITOR, NUIA, NUCLEASE A, NUCA, PR-1-LIKE, NUCLEASE
KEYWDS 2 INHIBITOR, PROTEIN BINDING
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR T.W.KIRBY,G.A.MUELLER,E.F.DEROSE,M.S.LEBETKIN,G.MEISS,A.PINGOUD,
AUTHOR 2 R.E.LONDON
REVDAT 3 13-JUL-11 1J57 1 VERSN
REVDAT 2 24-FEB-09 1J57 1 VERSN
REVDAT 1 04-DEC-02 1J57 0
JRNL AUTH T.W.KIRBY,G.A.MUELLER,E.F.DEROSE,M.S.LEBETKIN,G.MEISS,
JRNL AUTH 2 A.PINGOUD,R.E.LONDON
JRNL TITL THE NUCLEASE A INHIBITOR REPRESENTS A NEW VARIATION OF THE
JRNL TITL 2 RARE PR-1 FOLD.
JRNL REF J.MOL.BIOL. V. 320 771 2002
JRNL REFN ISSN 0022-2836
JRNL PMID 12095254
JRNL DOI 10.1016/S0022-2836(02)00460-6
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ARIA 1.0
REMARK 3 AUTHORS : NILGES
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1J57 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-FEB-02.
REMARK 100 THE RCSB ID CODE IS RCSB001627.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1ATM
REMARK 210 SAMPLE CONTENTS : 3.3 MM NUIA 15N, 13C, 1H; 90 MM
REMARK 210 DEUTERATED TRIS;
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY; 4D_13C/15N-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 1.8, NMRVIEW 5.0.4, CNS
REMARK 210 1.0
REMARK 210 METHOD USED : SIMULATED ANNEALING TORSION
REMARK 210 ANGLE DYNAMICS FOLLOWED BY
REMARK 210 CARTESIAN DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 160
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY
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 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 H THR A 128 HD3 PRO A 129 1.09
REMARK 500 H MET A 30 H TYR A 35 1.11
REMARK 500 HA SER A 31 HA VAL A 140 1.14
REMARK 500 HA THR A 12 HB3 PRO A 129 1.17
REMARK 500 HD2 PRO A 129 H ASN A 132 1.25
REMARK 500 HG2 GLU A 86 H GLU A 89 1.28
REMARK 500 HB3 LEU A 55 H GLY A 61 1.28
REMARK 500 HB3 PRO A 81 HB2 TYR A 85 1.34
REMARK 500 HG13 ILE A 71 HB2 GLU A 101 1.36
REMARK 500 HA GLU A 89 HB VAL A 92 1.36
REMARK 500 HB3 ALA A 46 HB2 ASN A 132 1.38
REMARK 500 HD11 ILE A 16 HB3 LEU A 107 1.38
REMARK 500 HB2 GLU A 52 HE22 GLN A 62 1.39
REMARK 500 HG2 PRO A 81 HA ASN A 90 1.41
REMARK 500 HA ILE A 53 HE21 GLN A 56 1.42
REMARK 500 HD23 LEU A 55 HB3 TYR A 113 1.43
REMARK 500 HA ASN A 13 HB ILE A 16 1.44
REMARK 500 HB2 SER A 31 HG3 LYS A 139 1.44
REMARK 500 HB2 PRO A 48 H VAL A 49 1.46
REMARK 500 HG22 ILE A 71 HB3 ASN A 109 1.47
REMARK 500 HG SER A 31 HG3 GLU A 32 1.47
REMARK 500 HA VAL A 39 HA ILE A 136 1.47
REMARK 500 HD21 LEU A 55 HD22 LEU A 115 1.47
REMARK 500 HZ PHE A 29 HB2 ALA A 78 1.47
REMARK 500 HD1 HIS A 2 H HIS A 4 1.50
REMARK 500 HG13 VAL A 122 HG22 THR A 138 1.50
REMARK 500 HB2 PRO A 110 HG11 VAL A 124 1.51
REMARK 500 H ALA A 130 H GLY A 131 1.52
REMARK 500 HA ILE A 125 HA3 GLY A 135 1.53
REMARK 500 H GLU A 52 H ILE A 53 1.54
REMARK 500 HD11 LEU A 20 HA SER A 105 1.55
REMARK 500 HA GLU A 43 HD11 LEU A 133 1.56
REMARK 500 HD2 PRO A 129 H ALA A 130 1.56
REMARK 500 HD21 LEU A 20 HG21 ILE A 136 1.57
REMARK 500 HA GLU A 117 HA THR A 143 1.57
REMARK 500 HD1 PHE A 37 HB THR A 138 1.57
REMARK 500 H ASP A 63 H ALA A 64 1.58
REMARK 500 OE1 GLN A 19 H LEU A 20 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 HIS A 4 -157.72 56.22
REMARK 500 HIS A 6 15.50 -151.44
REMARK 500 LYS A 11 37.29 166.76
REMARK 500 THR A 12 -172.22 -68.33
REMARK 500 LEU A 27 40.97 -90.76
REMARK 500 SER A 31 -152.56 103.56
REMARK 500 GLU A 32 -1.13 -58.79
REMARK 500 SER A 33 -134.67 -162.22
REMARK 500 SER A 45 -178.56 -58.77
REMARK 500 ALA A 46 159.79 84.68
REMARK 500 PRO A 48 -127.24 -100.41
REMARK 500 HIS A 51 83.16 -61.32
REMARK 500 GLU A 52 -6.87 171.12
REMARK 500 THR A 58 -84.21 -104.13
REMARK 500 HIS A 60 96.60 50.64
REMARK 500 ASP A 63 -1.28 -147.29
REMARK 500 THR A 79 -9.36 96.48
REMARK 500 ASP A 83 -27.14 164.27
REMARK 500 TYR A 85 -100.88 12.52
REMARK 500 ASN A 106 -45.93 74.07
REMARK 500 ASN A 109 98.03 -41.12
REMARK 500 PRO A 110 157.47 -48.22
REMARK 500 VAL A 118 -51.04 105.60
REMARK 500 THR A 128 27.56 -170.46
REMARK 500 ASN A 132 108.76 158.96
REMARK 500 LEU A 133 44.35 153.03
REMARK 500 ALA A 134 136.18 -177.64
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 MET A 30 24.3 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1KTU RELATED DB: PDB
REMARK 900 1KTU REPRESENTS THE ENSEMBLE OF 7 STRUCTURES.
DBREF 1J57 A 10 143 UNP Q44296 Q44296_9NOST 2 135
SEQADV 1J57 MET A 1 UNP Q44296 CLONING ARTIFACT
SEQADV 1J57 HIS A 2 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 HIS A 3 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 HIS A 4 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 HIS A 5 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 HIS A 6 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 HIS A 7 UNP Q44296 EXPRESSION TAG
SEQADV 1J57 GLY A 8 UNP Q44296 CLONING ARTIFACT
SEQADV 1J57 SER A 9 UNP Q44296 CLONING ARTIFACT
SEQRES 1 A 143 MET HIS HIS HIS HIS HIS HIS GLY SER THR LYS THR ASN
SEQRES 2 A 143 SER GLU ILE LEU GLU GLN LEU LYS GLN ALA SER ASP GLY
SEQRES 3 A 143 LEU LEU PHE MET SER GLU SER GLU TYR PRO PHE GLU VAL
SEQRES 4 A 143 PHE LEU TRP GLU GLY SER ALA PRO PRO VAL THR HIS GLU
SEQRES 5 A 143 ILE VAL LEU GLN GLN THR GLY HIS GLY GLN ASP ALA PRO
SEQRES 6 A 143 PHE LYS VAL VAL ASP ILE ASP SER PHE PHE SER ARG ALA
SEQRES 7 A 143 THR THR PRO GLN ASP TRP TYR GLU ASP GLU GLU ASN ALA
SEQRES 8 A 143 VAL VAL ALA LYS PHE GLN LYS LEU LEU GLU VAL ILE LYS
SEQRES 9 A 143 SER ASN LEU LYS ASN PRO GLN VAL TYR ARG LEU GLY GLU
SEQRES 10 A 143 VAL GLU LEU ASP VAL TYR VAL ILE GLY GLU THR PRO ALA
SEQRES 11 A 143 GLY ASN LEU ALA GLY ILE SER THR LYS VAL VAL GLU THR
HELIX 1 1 THR A 12 ALA A 23 1 12
HELIX 2 2 GLU A 52 THR A 58 1 7
HELIX 3 3 ASP A 70 PHE A 75 1 6
HELIX 4 4 GLU A 88 LYS A 104 1 17
SHEET 1 A 3 GLN A 111 LEU A 115 0
SHEET 2 A 3 LEU A 120 GLY A 126 -1 O TYR A 123 N TYR A 113
SHEET 3 A 3 ALA A 134 VAL A 140 -1 O ALA A 134 N GLY A 126
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
Complete list - 25 20 Bytes