Header list of 1t84.pdb file
Complete list - r 2 2 Bytes
HEADER SIGNALING PROTEIN 11-MAY-04 1T84 TITLE SOLUTION STRUCTURE OF THE WISKOTT-ALDRICH SYNDROME PROTEIN (WASP) TITLE 2 AUTOINHIBITED CORE DOMAIN COMPLEXED WITH (S)-WISKOSTATIN, A SMALL TITLE 3 MOLECULE INHIBITOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: WISKOTT-ALDRICH SYNDROME PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: CORE AUTOINHIBITED DOMAIN (GTPASE BINDING DOMAIN IS COMPND 5 COVALENTLY LINKED TO THE COFILIN HOMOLOGY AND ACIDIC REGIONS); COMPND 6 SYNONYM: WASP; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: WASP (RESIDUES 242-310 AND 461-492); SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET11A KEYWDS ALPHA HELIX, BETA-HAIRPIN TURN, SIGNALING PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR J.R.PETERSON,L.C.BICKFORD,D.MORGAN,A.S.KIM,O.OUERFELLI,M.W.KIRSCHNER, AUTHOR 2 M.K.ROSEN REVDAT 4 02-MAR-22 1T84 1 REMARK REVDAT 3 24-FEB-09 1T84 1 VERSN REVDAT 2 03-AUG-04 1T84 1 JRNL REVDAT 1 13-JUL-04 1T84 0 JRNL AUTH J.R.PETERSON,L.C.BICKFORD,D.MORGAN,A.S.KIM,O.OUERFELLI, JRNL AUTH 2 M.W.KIRSCHNER,M.K.ROSEN JRNL TITL CHEMICAL INHIBITION OF N-WASP BY STABILIZATION OF A NATIVE JRNL TITL 2 AUTOINHIBITED CONFORMATION. JRNL REF NAT.STRUCT.MOL.BIOL. V. 11 747 2004 JRNL REFN ISSN 1545-9993 JRNL PMID 15235593 JRNL DOI 10.1038/NSMB796 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 1.7, ARIA 1 REMARK 3 AUTHORS : BAX (NMRPIPE), NILGES (ARIA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 1466 RESTRAINTS. 1298 ARE NOE-DERIVED INTRAMOLECULAR DISTANCE REMARK 3 RESTRAINTS; 30 ARE NOE-DERIVED INTERMOLECULAR DISTANCE REMARK 3 RESTRAINTS; 138 ARE DIHEDRAL ANGLE RESTRAINTS. REMARK 4 REMARK 4 1T84 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-04. REMARK 100 THE DEPOSITION ID IS D_1000022430. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 20MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM WASP U-15N,13C; 1MM (S) REMARK 210 -WISKOSTATIN REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : HCC-TOCSY; CCC-TOCSY; HCCH REMARK 210 -TOCSY; 3D-13C-SEPARATED_NOESY_ALIPHATIC; 3D-13C-SEPARATED_NOESY_ REMARK 210 AROMATIC; 3D_15N-SEPARATED_NOESY; 4D_13C-SEPARATED_NOESY; 4D_13C/ REMARK 210 15N-SEPARATED_NOESY; 3D_13C-EDITED_12C-FILTERED_NOESY 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 : NMRVIEW 2.1.2, VNMR 6.1B, X-PLOR REMARK 210 3.851, ARIA 1 REMARK 210 METHOD USED : SIMULATED ANNEALING; TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 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: 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 O GLU A 37 HG1 THR A 41 1.56 REMARK 500 O ASP A 42 H SER A 46 1.60 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 PRO A 13 68.39 -63.93 REMARK 500 1 GLN A 14 -70.65 -159.69 REMARK 500 1 ASN A 15 -70.45 -77.73 REMARK 500 1 THR A 41 33.64 -94.49 REMARK 500 1 SER A 75 49.09 176.91 REMARK 500 1 SER A 77 120.60 61.30 REMARK 500 1 GLU A 79 -160.30 -66.62 REMARK 500 1 LEU A 81 -54.06 80.33 REMARK 500 1 HIS A 97 46.42 -176.48 REMARK 500 1 ASP A 100 42.16 -104.59 REMARK 500 2 HIS A 8 76.06 74.69 REMARK 500 2 PRO A 13 85.19 -57.55 REMARK 500 2 GLN A 14 -77.78 172.92 REMARK 500 2 ASP A 18 64.77 -114.31 REMARK 500 2 ARG A 68 40.34 172.17 REMARK 500 2 SER A 75 41.08 77.70 REMARK 500 2 GLN A 76 79.89 -62.13 REMARK 500 2 SER A 77 90.53 60.56 REMARK 500 2 SER A 78 -163.04 52.85 REMARK 500 2 GLU A 79 -178.13 63.51 REMARK 500 2 LEU A 81 -33.73 171.89 REMARK 500 2 ALA A 95 101.56 -47.31 REMARK 500 3 VAL A 6 144.94 -178.93 REMARK 500 3 ASP A 18 46.03 -106.96 REMARK 500 3 GLN A 69 95.85 -63.92 REMARK 500 3 ALA A 95 112.95 59.86 REMARK 500 3 HIS A 97 63.81 -69.87 REMARK 500 3 ASP A 100 -69.76 68.94 REMARK 500 3 GLU A 101 -77.10 -95.92 REMARK 500 4 HIS A 8 88.90 71.69 REMARK 500 4 PRO A 13 63.00 -65.81 REMARK 500 4 GLN A 14 -82.33 -162.61 REMARK 500 4 PHE A 30 -60.23 -101.41 REMARK 500 4 ARG A 68 78.32 -173.62 REMARK 500 4 SER A 77 94.27 63.73 REMARK 500 4 ALA A 95 -90.89 -48.87 REMARK 500 4 ILE A 96 94.06 56.69 REMARK 500 4 HIS A 97 108.37 -47.87 REMARK 500 4 ASP A 100 -62.64 71.16 REMARK 500 5 HIS A 8 120.39 74.71 REMARK 500 5 GLN A 14 -84.38 -113.38 REMARK 500 5 ASP A 18 51.20 -91.81 REMARK 500 5 ASP A 42 104.41 -50.09 REMARK 500 5 SER A 75 66.52 -105.53 REMARK 500 5 GLN A 76 79.01 -100.34 REMARK 500 5 SER A 77 111.31 -172.84 REMARK 500 5 SER A 78 -162.50 -72.66 REMARK 500 5 ALA A 95 101.20 -55.46 REMARK 500 5 ASP A 100 -66.58 69.19 REMARK 500 5 GLU A 101 102.41 -174.04 REMARK 500 REMARK 500 THIS ENTRY HAS 207 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 WSK A 108 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1EJ5 RELATED DB: PDB REMARK 900 UNLIGANDED WASP AUTOINHIBITED CORE DOMAIN REMARK 900 RELATED ID: 1CEE RELATED DB: PDB REMARK 900 GTPASE-BINDING DOMAIN OF WASP IN COMPLEX WITH CDC42 REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE POLYPROLINE REGION PRESENT IN THE ORIGINAL GENE SEQUENCE REMARK 999 (RESIDUES 311-460) HAS BEEN REPLACED BY A HEXAPEPTIDE LINKER REMARK 999 WITH THE SEQUENCE GLY-GLY-SER-GLY-GLY-SER. DBREF 1T84 A 1 69 UNP P42768 WASP_HUMAN 242 310 DBREF 1T84 A 76 107 UNP P42768 WASP_HUMAN 361 492 SEQADV 1T84 GLY A 70 UNP P42768 SEE REMARK 999 SEQADV 1T84 GLY A 71 UNP P42768 SEE REMARK 999 SEQADV 1T84 SER A 72 UNP P42768 SEE REMARK 999 SEQADV 1T84 GLY A 73 UNP P42768 SEE REMARK 999 SEQADV 1T84 GLY A 74 UNP P42768 SEE REMARK 999 SEQADV 1T84 SER A 75 UNP P42768 SEE REMARK 999 SEQRES 1 A 107 SER GLY PHE LYS HIS VAL SER HIS VAL GLY TRP ASP PRO SEQRES 2 A 107 GLN ASN GLY PHE ASP VAL ASN ASN LEU ASP PRO ASP LEU SEQRES 3 A 107 ARG SER LEU PHE SER ARG ALA GLY ILE SER GLU ALA GLN SEQRES 4 A 107 LEU THR ASP ALA GLU THR SER LYS LEU ILE TYR ASP PHE SEQRES 5 A 107 ILE GLU ASP GLN GLY GLY LEU GLU ALA VAL ARG GLN GLU SEQRES 6 A 107 MET ARG ARG GLN GLY GLY SER GLY GLY SER GLN SER SER SEQRES 7 A 107 GLU GLY LEU VAL GLY ALA LEU MET HIS VAL MET GLN LYS SEQRES 8 A 107 ARG SER ARG ALA ILE HIS SER SER ASP GLU GLY GLU ASP SEQRES 9 A 107 GLN ALA GLY HET WSK A 108 40 HETNAM WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3- HETNAM 2 WSK (DIMETHYLAMINO)PROPAN-2-OL HETSYN WSK (S)-WISKOSTATIN FORMUL 2 WSK C17 H18 BR2 N2 O HELIX 1 1 ASP A 18 LEU A 22 5 5 HELIX 2 2 ASP A 23 GLY A 34 1 12 HELIX 3 3 SER A 36 THR A 41 1 6 HELIX 4 4 ASP A 42 GLN A 56 1 15 HELIX 5 5 GLY A 58 ARG A 67 1 10 HELIX 6 6 LEU A 81 ARG A 94 1 14 CISPEP 1 ASP A 12 PRO A 13 20 -7.94 SITE 1 AC1 12 VAL A 6 VAL A 9 GLY A 10 TRP A 11 SITE 2 AC1 12 PHE A 17 SER A 46 TYR A 50 ILE A 53 SITE 3 AC1 12 GLU A 54 GLY A 57 GLY A 58 LEU 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 - r 2 2 Bytes