Header list of 1wr3.pdb file
Complete list - 2 20 Bytes
HEADER LIGASE 11-OCT-04 1WR3 TITLE SOLUTION STRUCTURE OF THE FIRST WW DOMAIN OF NEDD4-2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: UBIQUITIN-PROTEIN LIGASE NEDD4-2; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FIRST WW DOMAIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 3 ORGANISM_COMMON: HOUSE MOUSE; SOURCE 4 ORGANISM_TAXID: 10090; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PGEX-4T2 KEYWDS ALL-BETA, LIGASE EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR K.KOWALSKI,A.L.MERKEL,G.W.BOOKER REVDAT 3 02-MAR-22 1WR3 1 REMARK SEQADV REVDAT 2 24-FEB-09 1WR3 1 VERSN REVDAT 1 18-OCT-05 1WR3 0 JRNL AUTH K.KOWALSKI,A.L.MERKEL,G.W.BOOKER JRNL TITL SOLUTION STRUCTURES OF WW DOMAINS OF NEDD4-2 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 1.3, CNS 1.1 REMARK 3 AUTHORS : DELAGLIO ET AL (NMRPIPE), REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI, REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WR3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-OCT-04. REMARK 100 THE DEPOSITION ID IS D_1000023900. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 100MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5MM NEDD4-2 WW1; 100MM NACL; REMARK 210 25MM PHOSPHATE BUFFER; 90% H2O, REMARK 210 10% D2O; 0.5MM NEDD4-2 WW1; REMARK 210 100MM NACL; 25MM PHOSPHATE REMARK 210 BUFFER; 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SPARKY 3.1, ARIA 1.1, CNS 1.1 REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR REMARK 210 DYNAMICS, TORSION ANGLE DYNAMICS 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 OE1 GLU A 10 HE2 HIS A 24 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 ARG A 33 134.38 67.58 REMARK 500 2 ASN A 25 -80.25 -84.45 REMARK 500 2 ARG A 27 52.00 73.37 REMARK 500 2 ARG A 33 152.71 66.69 REMARK 500 3 ARG A 33 139.54 69.21 REMARK 500 4 PRO A 4 -90.40 -66.22 REMARK 500 4 SER A 35 -59.00 -167.50 REMARK 500 5 THR A 19 95.87 -68.82 REMARK 500 5 ARG A 33 134.18 67.84 REMARK 500 5 PRO A 34 108.18 -59.70 REMARK 500 6 SER A 2 63.66 -159.99 REMARK 500 6 ASN A 15 -31.70 169.87 REMARK 500 6 THR A 29 70.94 -106.00 REMARK 500 6 ARG A 33 138.76 67.85 REMARK 500 6 PRO A 34 46.02 -77.40 REMARK 500 7 SER A 2 -56.68 -148.49 REMARK 500 7 ASN A 25 -61.00 -109.89 REMARK 500 7 ARG A 33 152.28 66.88 REMARK 500 7 PRO A 34 61.25 -62.67 REMARK 500 8 ASN A 15 -46.64 172.45 REMARK 500 8 ASN A 25 -65.61 -93.71 REMARK 500 8 THR A 29 74.29 -115.79 REMARK 500 8 PRO A 34 99.48 -60.07 REMARK 500 9 ASP A 14 -84.29 -99.98 REMARK 500 9 ARG A 33 130.22 -34.68 REMARK 500 10 PRO A 7 107.26 -57.00 REMARK 500 10 THR A 19 96.79 -69.07 REMARK 500 10 ASN A 25 -78.60 -78.92 REMARK 500 10 THR A 29 69.06 -100.21 REMARK 500 10 ARG A 33 133.61 74.41 REMARK 500 10 SER A 35 40.80 -80.73 REMARK 500 11 ASN A 15 -52.29 -127.80 REMARK 500 11 LEU A 16 71.32 -170.61 REMARK 500 11 ARG A 27 51.49 38.38 REMARK 500 11 ARG A 33 144.62 67.30 REMARK 500 11 PRO A 34 62.56 -69.64 REMARK 500 11 SER A 35 -140.86 -90.54 REMARK 500 12 THR A 29 73.66 -100.36 REMARK 500 12 ARG A 33 125.79 66.49 REMARK 500 13 SER A 2 89.55 61.73 REMARK 500 13 PRO A 4 104.61 -57.64 REMARK 500 13 THR A 29 71.97 -113.08 REMARK 500 13 ARG A 33 127.71 71.64 REMARK 500 14 ARG A 27 76.24 44.16 REMARK 500 14 THR A 29 70.87 -110.12 REMARK 500 14 ARG A 33 142.69 65.93 REMARK 500 14 PRO A 34 96.54 -61.97 REMARK 500 15 ARG A 33 130.95 66.55 REMARK 500 15 PRO A 34 86.74 -62.34 REMARK 500 16 LEU A 16 6.32 94.94 REMARK 500 REMARK 500 THIS ENTRY HAS 69 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1WR4 RELATED DB: PDB REMARK 900 THE SECOND WW DOMAIN OF NEDD4-2 DBREF 1WR3 A 3 36 UNP Q8CFI0 NED4L_MOUSE 72 105 SEQADV 1WR3 GLY A 1 UNP Q8CFI0 CLONING ARTIFACT SEQADV 1WR3 SER A 2 UNP Q8CFI0 CLONING ARTIFACT SEQRES 1 A 36 GLY SER PRO PRO LEU PRO PRO GLY TRP GLU GLU LYS VAL SEQRES 2 A 36 ASP ASN LEU GLY ARG THR TYR TYR VAL ASN HIS ASN ASN SEQRES 3 A 36 ARG SER THR GLN TRP HIS ARG PRO SER LEU SHEET 1 A 3 TRP A 9 VAL A 13 0 SHEET 2 A 3 THR A 19 ASN A 23 -1 O VAL A 22 N GLU A 10 SHEET 3 A 3 THR A 29 GLN A 30 -1 O GLN A 30 N TYR A 21 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 - 2 20 Bytes