Header list of 1k0x.pdb file
Complete list - b 23 2 Bytes
HEADER HORMONE/GROWTH FACTOR 21-SEP-01 1K0X
TITLE SOLUTION STRUCTURE OF MELANOMA INHIBITORY ACTIVITY PROTEIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MELANOMA DERIVED GROWTH REGULATORY PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: MELANOMA INHIBITORY ACTIVITY;
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
KEYWDS SH3 SUBDOMAIN, HORMONE-GROWTH FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.C.LOUGHEED,P.J.DOMAILLE,T.M.HANDEL
REVDAT 3 23-FEB-22 1K0X 1 REMARK
REVDAT 2 24-FEB-09 1K0X 1 VERSN
REVDAT 1 24-JUL-02 1K0X 0
JRNL AUTH J.C.LOUGHEED,P.J.DOMAILLE,T.M.HANDEL
JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF MELANOMA INHIBITORY
JRNL TITL 2 ACTIVITY PROTEIN.
JRNL REF J.BIOMOL.NMR V. 22 211 2002
JRNL REFN ISSN 0925-2738
JRNL PMID 11991352
JRNL DOI 10.1023/A:1014961408029
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1K0X COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-SEP-01.
REMARK 100 THE DEPOSITION ID IS D_1000014421.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4.3
REMARK 210 IONIC STRENGTH : 20 MM SODIUM ACETATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : UNIFORM LABELING WITH 15N;
REMARK 210 UNIFORM LABELING WITH 13C AND
REMARK 210 15N; UNIFORM LABELING WITH 13C
REMARK 210 AND 15N; UNIFORM LABELING WITH
REMARK 210 13C AND 15N
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY;
REMARK 210 4D_13C/15N-SEPARATED_NOESY; 3D_
REMARK 210 13C-SEPARATED_NOESY; 4D_13C-
REMARK 210 SEPARATED_NOESY; 3D_13C-
REMARK 210 SEPARATED_NOESY(CENTERED ON
REMARK 210 AROMATIC CARBONS); HNHA
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.851, ANSIG 3.3, AZARA
REMARK 210 2.0
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210 -SIMULATED ANNEALING COUPLED
REMARK 210 WITH THE AMBIGUOUS RESTRAINTS
REMARK 210 FOR ITERATIVE ASSIGNMENT (ARIA)
REMARK 210 EXTENSION OF NILGES (M. NILGES,
REMARK 210 J. MOL. BIOL. 245, 645-660, 1995)
REMARK 210 .
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 60
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: 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 TYR A 69 -70.09 -121.47
REMARK 500 1 TYR A 70 44.98 35.25
REMARK 500 1 ASP A 72 -91.29 -131.70
REMARK 500 1 LEU A 73 -78.27 64.93
REMARK 500 1 ALA A 75 -17.26 -165.67
REMARK 500 1 LEU A 77 176.47 60.10
REMARK 500 1 ASP A 101 -167.77 -121.72
REMARK 500 2 PRO A 5 151.19 -49.26
REMARK 500 2 ARG A 56 -64.66 71.17
REMARK 500 2 TYR A 69 74.84 -119.54
REMARK 500 2 TYR A 70 12.72 -147.23
REMARK 500 2 LEU A 73 -86.02 62.31
REMARK 500 2 ALA A 75 -40.15 -152.89
REMARK 500 2 LEU A 77 169.33 61.73
REMARK 500 2 ASP A 88 -41.92 -147.95
REMARK 500 2 LYS A 92 130.90 -171.28
REMARK 500 2 LYS A 95 33.30 -142.97
REMARK 500 3 TYR A 70 -129.38 -82.53
REMARK 500 3 ALA A 74 -14.69 175.08
REMARK 500 3 ASP A 101 -122.03 -101.57
REMARK 500 4 LEU A 7 -37.96 73.09
REMARK 500 4 TYR A 69 -97.78 -136.64
REMARK 500 4 ASP A 72 113.97 -39.16
REMARK 500 4 LEU A 73 -39.32 -146.96
REMARK 500 4 LEU A 77 -179.90 57.79
REMARK 500 4 ASP A 88 -30.69 -153.64
REMARK 500 5 ARG A 56 25.02 43.88
REMARK 500 5 ARG A 58 -74.89 52.05
REMARK 500 5 GLN A 66 -93.94 -79.07
REMARK 500 5 TYR A 69 93.09 58.44
REMARK 500 5 ASP A 72 -40.53 -165.33
REMARK 500 5 ARG A 76 82.58 37.34
REMARK 500 6 ALA A 8 -162.92 -115.32
REMARK 500 6 LEU A 73 -34.61 -153.62
REMARK 500 6 ASP A 101 -112.41 -102.29
REMARK 500 6 CYS A 107 52.89 -105.13
REMARK 500 7 LEU A 7 5.31 56.39
REMARK 500 7 ASP A 9 -53.04 -139.44
REMARK 500 7 GLN A 66 76.73 -106.16
REMARK 500 7 ASP A 68 74.76 62.95
REMARK 500 7 LEU A 73 -50.17 -150.73
REMARK 500 7 ALA A 75 -30.94 -154.68
REMARK 500 7 LEU A 77 139.91 63.90
REMARK 500 7 PHE A 105 58.92 -148.61
REMARK 500 8 ASP A 9 -52.17 -121.40
REMARK 500 8 GLN A 66 135.30 -31.09
REMARK 500 8 TYR A 69 75.91 55.62
REMARK 500 8 ASP A 72 35.29 -148.29
REMARK 500 8 LEU A 73 -73.09 -79.51
REMARK 500 8 ALA A 75 -43.24 -146.46
REMARK 500
REMARK 500 THIS ENTRY HAS 115 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1I1J RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF MELANOMA INHIBITORY ACTIVITY PROTEIN
REMARK 900 RELATED ID: 1HJD RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF MELANOMA INHIBITORY ACTIVITY PROTEIN
REMARK 999
REMARK 999 THE AUTHOR STATES THAT AN EXTRA MET IS AT THE
REMARK 999 N-TERMINUS OF THE SEQUENCE THAT IS NOT PRESENT
REMARK 999 IN THE NATIVE PROTEIN DUE TO E. COLI EXPRESSION.
REMARK 999 THE RESIDUE NUMBERING IN THIS STRUCTURE IS +1
REMARK 999 RELATIVE TO 1I1J.
DBREF 1K0X A 2 108 UNP Q16674 MIA_HUMAN 25 131
SEQADV 1K0X MET A 1 UNP Q16674 SEE REMARK 999
SEQRES 1 A 108 MET GLY PRO MET PRO LYS LEU ALA ASP ARG LYS LEU CYS
SEQRES 2 A 108 ALA ASP GLN GLU CYS SER HIS PRO ILE SER MET ALA VAL
SEQRES 3 A 108 ALA LEU GLN ASP TYR MET ALA PRO ASP CYS ARG PHE LEU
SEQRES 4 A 108 THR ILE HIS ARG GLY GLN VAL VAL TYR VAL PHE SER LYS
SEQRES 5 A 108 LEU LYS GLY ARG GLY ARG LEU PHE TRP GLY GLY SER VAL
SEQRES 6 A 108 GLN GLY ASP TYR TYR GLY ASP LEU ALA ALA ARG LEU GLY
SEQRES 7 A 108 TYR PHE PRO SER SER ILE VAL ARG GLU ASP GLN THR LEU
SEQRES 8 A 108 LYS PRO GLY LYS VAL ASP VAL LYS THR ASP LYS TRP ASP
SEQRES 9 A 108 PHE TYR CYS GLN
SHEET 1 A 2 ARG A 10 CYS A 13 0
SHEET 2 A 2 VAL A 96 LYS A 99 -1 O VAL A 98 N LYS A 11
SHEET 1 B 5 GLY A 78 PRO A 81 0
SHEET 2 B 5 PHE A 60 GLN A 66 -1 N TRP A 61 O PHE A 80
SHEET 3 B 5 VAL A 46 LYS A 52 -1 N TYR A 48 O SER A 64
SHEET 4 B 5 SER A 23 ALA A 27 -1 N SER A 23 O VAL A 49
SHEET 5 B 5 VAL A 85 THR A 90 -1 O GLN A 89 N MET A 24
SSBOND 1 CYS A 13 CYS A 18 1555 1555 2.03
SSBOND 2 CYS A 36 CYS A 107 1555 1555 2.03
CRYST1 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 23 2 Bytes