Header list of 1u4a.pdb file
Complete list - v 10 2 Bytes
HEADER PROTEIN BINDING 23-JUL-04 1U4A
TITLE SOLUTION STRUCTURE OF HUMAN SUMO-3 C47S
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UBIQUITIN-LIKE PROTEIN SMT3A;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: UBIQUITIN-LIKE DOMAIN;
COMPND 5 SYNONYM: SMALL UBIQUITIN-LIKE MODIFIER PROTEIN 3;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 TISSUE: BRAIN;
SOURCE 6 GENE: SUMO3;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET-22B(+)
KEYWDS BETA BETA ALPHA BETA BETA ALPHA BETA FOLD, PROTEIN BINDING
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR H.DING,Y.XU,H.DAI,Y.TANG,J.WU,Y.SHI
REVDAT 3 10-NOV-21 1U4A 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1U4A 1 VERSN
REVDAT 1 08-MAR-05 1U4A 0
JRNL AUTH H.DING,Y.XU,Q.CHEN,H.DAI,Y.TANG,J.WU,Y.SHI
JRNL TITL SOLUTION STRUCTURE OF HUMAN SUMO-3 C47S AND ITS BINDING
JRNL TITL 2 SURFACE FOR UBC9
JRNL REF BIOCHEMISTRY V. 44 2790 2005
JRNL REFN ISSN 0006-2960
JRNL PMID 15723523
JRNL DOI 10.1021/BI0477586
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 2.2, MOLMOL 2K.2
REMARK 3 AUTHORS : F. DELAGLIO (NMRPIPE), KORADI (MOLMOL)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1540 RESTRAINTS, 1406 ARE
REMARK 3 NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 78 DIHEDRAL ANGLE RESTRAINTS, 56 DISTANCE
REMARK 3 RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS
REMARK 4
REMARK 4 1U4A COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 27-JUL-04.
REMARK 100 THE DEPOSITION ID IS D_1000023226.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.25
REMARK 210 IONIC STRENGTH : 25MM PHOSPHATE BUFFER, 75MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.8MM 15N-LABELED PROTEIN; 0.6MM
REMARK 210 13C,15N-LABELED PROTEIN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3, CNS 1.1, CSI 1.0,
REMARK 210 MOLMOL 2K.2
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY.
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 1-20
REMARK 465 RES C SSSEQI
REMARK 465 LEU A 93
REMARK 465 GLU A 94
REMARK 465 HIS A 95
REMARK 465 HIS A 96
REMARK 465 HIS A 97
REMARK 465 HIS A 98
REMARK 465 HIS A 99
REMARK 465 HIS A 100
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 25 31.84 -90.06
REMARK 500 1 ARG A 35 31.86 -97.86
REMARK 500 1 LEU A 52 -161.39 -122.25
REMARK 500 1 GLN A 56 78.12 -160.84
REMARK 500 1 THR A 71 -57.85 -171.01
REMARK 500 1 ASP A 79 -48.46 -175.01
REMARK 500 1 THR A 90 96.14 69.58
REMARK 500 2 HIS A 36 31.29 -156.93
REMARK 500 2 LEU A 52 -167.72 -71.45
REMARK 500 2 GLN A 56 77.70 -160.79
REMARK 500 2 THR A 71 -55.49 -164.08
REMARK 500 2 GLU A 78 69.68 -152.73
REMARK 500 2 ASP A 79 -69.38 -172.63
REMARK 500 2 GLN A 87 33.25 -98.88
REMARK 500 2 GLN A 88 153.62 68.44
REMARK 500 3 ASP A 25 32.30 -96.45
REMARK 500 3 ARG A 35 39.62 -92.48
REMARK 500 3 HIS A 36 33.39 -147.17
REMARK 500 3 LEU A 52 -154.38 -112.20
REMARK 500 3 GLN A 56 77.56 -160.67
REMARK 500 3 PRO A 65 106.82 -54.09
REMARK 500 3 THR A 71 -55.19 -168.43
REMARK 500 3 ASP A 79 -56.36 -169.07
REMARK 500 4 ASP A 15 97.77 63.14
REMARK 500 4 ARG A 35 33.20 -94.00
REMARK 500 4 HIS A 36 28.71 -145.30
REMARK 500 4 LEU A 52 -163.42 -128.62
REMARK 500 4 MET A 54 30.30 -96.32
REMARK 500 4 GLN A 56 78.02 -160.23
REMARK 500 4 THR A 71 -56.72 -166.04
REMARK 500 4 GLU A 78 -52.35 -126.19
REMARK 500 4 ASP A 79 -58.09 -148.94
REMARK 500 4 THR A 90 -60.34 -146.63
REMARK 500 5 ASP A 25 39.10 -92.62
REMARK 500 5 HIS A 36 40.89 -172.03
REMARK 500 5 LEU A 52 -161.00 -127.33
REMARK 500 5 GLN A 56 77.75 -160.69
REMARK 500 5 PRO A 65 96.71 -53.96
REMARK 500 5 THR A 69 32.74 -89.42
REMARK 500 5 THR A 71 -57.15 -166.00
REMARK 500 5 GLU A 78 -59.21 -148.35
REMARK 500 5 GLU A 80 93.71 -166.14
REMARK 500 5 THR A 90 -53.07 -142.84
REMARK 500 6 ASP A 25 41.17 -178.14
REMARK 500 6 SER A 27 106.22 -166.53
REMARK 500 6 ARG A 35 59.49 -94.07
REMARK 500 6 HIS A 36 39.84 -168.62
REMARK 500 6 GLN A 50 -70.19 -73.45
REMARK 500 6 LEU A 52 -159.92 -119.43
REMARK 500 6 GLN A 56 77.71 -160.21
REMARK 500
REMARK 500 THIS ENTRY HAS 183 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1A5R RELATED DB: PDB
REMARK 900 THE FIRST DETERMINED 3D STRUCTURE OF HUMAN SUMO FAMILY
DBREF 1U4A A 14 92 UNP P55854 SUMO3_HUMAN 14 92
SEQADV 1U4A SER A 47 UNP P55854 CYS 47 ENGINEERED MUTATION
SEQADV 1U4A LEU A 93 UNP P55854 EXPRESSION TAG
SEQADV 1U4A GLU A 94 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 95 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 96 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 97 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 98 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 99 UNP P55854 EXPRESSION TAG
SEQADV 1U4A HIS A 100 UNP P55854 EXPRESSION TAG
SEQRES 1 A 87 ASN ASP HIS ILE ASN LEU LYS VAL ALA GLY GLN ASP GLY
SEQRES 2 A 87 SER VAL VAL GLN PHE LYS ILE LYS ARG HIS THR PRO LEU
SEQRES 3 A 87 SER LYS LEU MET LYS ALA TYR SER GLU ARG GLN GLY LEU
SEQRES 4 A 87 SER MET ARG GLN ILE ARG PHE ARG PHE ASP GLY GLN PRO
SEQRES 5 A 87 ILE ASN GLU THR ASP THR PRO ALA GLN LEU GLU MET GLU
SEQRES 6 A 87 ASP GLU ASP THR ILE ASP VAL PHE GLN GLN GLN THR GLY
SEQRES 7 A 87 GLY LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 PRO A 38 GLY A 51 1 14
HELIX 2 2 THR A 71 MET A 77 1 7
SHEET 1 A 5 SER A 27 ILE A 33 0
SHEET 2 A 5 ILE A 17 GLY A 23 -1 N GLY A 23 O SER A 27
SHEET 3 A 5 ASP A 81 PHE A 86 1 O ILE A 83 N ALA A 22
SHEET 4 A 5 ARG A 58 ARG A 60 -1 N ARG A 58 O PHE A 86
SHEET 5 A 5 PRO A 65 ILE A 66 -1 O ILE A 66 N PHE A 59
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 - v 10 2 Bytes