Header list of 1dgn.pdb file
Complete list - b 16 2 Bytes
HEADER HYDROLASE INHIBITOR 24-NOV-99 1DGN
TITLE SOLUTION STRUCTURE OF ICEBERG, AN INHIBITOR OF INTERLEUKIN-1BETA
TITLE 2 GENERATION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ICEBERG (PROTEASE INHIBITOR);
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 2-90;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET21A
KEYWDS ANTIPARALLEL SIX-HELIX BUNDLE, GREEK-KEY, HYDROLASE INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR E.W.HUMKE,S.K.SHRIVER,M.A.STAROVASNIK,W.J.FAIRBROTHER,V.M.DIXIT
REVDAT 3 16-FEB-22 1DGN 1 REMARK
REVDAT 2 24-FEB-09 1DGN 1 VERSN
REVDAT 1 09-OCT-00 1DGN 0
JRNL AUTH E.W.HUMKE,S.K.SHRIVER,M.A.STAROVASNIK,W.J.FAIRBROTHER,
JRNL AUTH 2 V.M.DIXIT
JRNL TITL ICEBERG: A NOVEL INHIBITOR OF INTERLEUKIN-1BETA GENERATION.
JRNL REF CELL(CAMBRIDGE,MASS.) V. 103 99 2000
JRNL REFN ISSN 0092-8674
JRNL PMID 11051551
JRNL DOI 10.1016/S0092-8674(00)00108-2
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.1, X-PLOR 98.1
REMARK 3 AUTHORS : BRUKER (XWINNMR), MSI (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 1050 NON-REDUNDANT NOE-DERIVED DISTANCE RESTRAINTS 88 HYDROGEN-
REMARK 3 BOND RESTRAINTS
REMARK 3 100 DIHEDRAL ANGLE RESTRAINTS
REMARK 4
REMARK 4 1DGN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-NOV-99.
REMARK 100 THE DEPOSITION ID IS D_1000010070.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 303; 303
REMARK 210 PH : 3.8; 3.8; 3.8
REMARK 210 IONIC STRENGTH : 50 MM SODIUM ACETATE; 50 MM
REMARK 210 SODIUM ACETATE; 50 MM SODIUM
REMARK 210 ACETATE
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM ICEBERG U-15N; 50MM SODIUM
REMARK 210 ACETATE-D3; 20 MM DTT-D10; 1MM
REMARK 210 SODIUM AZIDE 2MM ICEBERG U-15N,
REMARK 210 13C; 50MM SODIUM ACETATE-D3;
REMARK 210 20MM DTT-D10; 1MM SODIUM AZIDE
REMARK 210 2MM ICEBERG 15%-13C; 50MM SODIUM
REMARK 210 ACETATE-D3; 20MM DTT-D10; 1MM
REMARK 210 SODIUM AZIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA;
REMARK 210 HNHB; 3D_15N-SEPARATED_ROESY; 3D_
REMARK 210 15N-SEPARATED_TOCSY; 3D_13C-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 97.0
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 2
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 HG22 VAL A 34 HG SER A 68 1.25
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 ASP A 3 84.30 -162.65
REMARK 500 1 GLN A 4 44.76 -154.74
REMARK 500 1 ILE A 12 -70.55 -75.70
REMARK 500 1 SER A 16 -53.13 -171.13
REMARK 500 1 GLU A 46 98.23 51.45
REMARK 500 1 ASN A 47 -71.52 -76.09
REMARK 500 1 ASP A 48 -141.20 -160.66
REMARK 500 1 THR A 49 158.37 -42.84
REMARK 500 1 LYS A 64 27.85 -75.98
REMARK 500 1 ALA A 84 -6.10 -56.06
REMARK 500 1 LEU A 89 -33.57 -32.50
REMARK 500 2 ASP A 3 81.17 -160.79
REMARK 500 2 GLN A 4 32.50 -151.55
REMARK 500 2 HIS A 15 55.65 -92.34
REMARK 500 2 SER A 16 -54.59 -167.26
REMARK 500 2 ALA A 19 -28.12 -39.72
REMARK 500 2 GLU A 46 80.30 52.41
REMARK 500 2 ASP A 48 -140.91 -160.71
REMARK 500 2 LYS A 64 28.87 -77.27
REMARK 500 2 LEU A 89 -35.45 -33.47
REMARK 500 3 ASP A 3 79.04 -163.31
REMARK 500 3 GLN A 4 42.40 -150.75
REMARK 500 3 ILE A 12 -72.84 -75.54
REMARK 500 3 HIS A 15 52.96 -97.17
REMARK 500 3 SER A 16 -56.48 -167.63
REMARK 500 3 GLU A 46 93.37 53.80
REMARK 500 3 ASP A 48 -140.44 -162.23
REMARK 500 3 THR A 49 -175.18 -62.06
REMARK 500 3 LYS A 64 29.12 -77.31
REMARK 500 3 CYS A 70 -71.77 -62.04
REMARK 500 3 ASP A 80 77.35 -150.60
REMARK 500 3 GLN A 82 -74.16 -69.05
REMARK 500 3 MET A 87 34.97 -145.52
REMARK 500 3 LEU A 89 -37.03 -36.26
REMARK 500 4 ASP A 3 82.62 -163.63
REMARK 500 4 GLN A 4 41.73 -152.79
REMARK 500 4 HIS A 15 52.04 -92.48
REMARK 500 4 SER A 16 -55.27 -164.65
REMARK 500 4 ALA A 19 -33.84 -39.64
REMARK 500 4 GLN A 37 -28.31 -36.93
REMARK 500 4 GLU A 46 76.72 57.19
REMARK 500 4 ASN A 47 -78.30 -69.19
REMARK 500 4 ASP A 48 -140.88 -159.97
REMARK 500 4 LYS A 64 31.25 -79.93
REMARK 500 4 ALA A 84 -12.15 -49.76
REMARK 500 4 MET A 87 11.80 -147.26
REMARK 500 4 LEU A 89 -35.21 -34.12
REMARK 500 5 ASP A 3 82.18 -163.50
REMARK 500 5 GLN A 4 39.24 -154.51
REMARK 500 5 HIS A 15 53.04 -91.28
REMARK 500
REMARK 500 THIS ENTRY HAS 203 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1DGN A 2 90 UNP P57730 ICBR_HUMAN 2 90
SEQRES 1 A 89 ALA ASP GLN LEU LEU ARG LYS LYS ARG ARG ILE PHE ILE
SEQRES 2 A 89 HIS SER VAL GLY ALA GLY THR ILE ASN ALA LEU LEU ASP
SEQRES 3 A 89 CYS LEU LEU GLU ASP GLU VAL ILE SER GLN GLU ASP MET
SEQRES 4 A 89 ASN LYS VAL ARG ASP GLU ASN ASP THR VAL MET ASP LYS
SEQRES 5 A 89 ALA ARG VAL LEU ILE ASP LEU VAL THR GLY LYS GLY PRO
SEQRES 6 A 89 LYS SER CYS CYS LYS PHE ILE LYS HIS LEU CYS GLU GLU
SEQRES 7 A 89 ASP PRO GLN LEU ALA SER LYS MET GLY LEU HIS
HELIX 1 1 GLN A 4 LYS A 9 1 6
HELIX 2 2 LYS A 9 HIS A 15 1 7
HELIX 3 3 GLY A 18 GLU A 33 1 16
HELIX 4 4 SER A 36 ASP A 45 1 10
HELIX 5 5 THR A 49 LYS A 64 1 16
HELIX 6 6 GLY A 65 ASP A 80 1 16
HELIX 7 7 GLN A 82 GLY A 88 5 7
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 16 2 Bytes