HEADER HORMONE 23-JUL-08 2K6T
TITLE SOLUTION STRUCTURE OF THE RELAXIN-LIKE FACTOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: INSULIN-LIKE 3 A CHAIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: UNP RESIDUES 106-131;
COMPND 5 SYNONYM: LEYDIG INSULIN-LIKE PEPTIDE, LEY-I-L, RELAXIN-LIKE FACTOR,
COMPND 6 RLF;
COMPND 7 ENGINEERED: YES;
COMPND 8 MOL_ID: 2;
COMPND 9 MOLECULE: INSULIN-LIKE 3 B CHAIN;
COMPND 10 CHAIN: B;
COMPND 11 FRAGMENT: UNP RESIDUES 25-55;
COMPND 12 SYNONYM: LEYDIG INSULIN-LIKE PEPTIDE, LEY-I-L, RELAXIN-LIKE FACTOR,
COMPND 13 RLF;
COMPND 14 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES;
SOURCE 6 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.
KEYWDS PROTEIN, CLEAVAGE ON PAIR OF BASIC RESIDUES, DISEASE MUTATION,
KEYWDS 2 HORMONE, POLYMORPHISM, SECRETED
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR E.E.BULLESBACH,M.A.S.HASS,M.R.JENSEN,D.F.HANSEN,S.M.KRISTENSEN,
AUTHOR 2 C.SCHWABE,J.J.LED
REVDAT 3 16-MAR-22 2K6T 1 REMARK
REVDAT 2 30-DEC-08 2K6T 1 JRNL
REVDAT 1 16-DEC-08 2K6T 0
JRNL AUTH E.E.BULLESBACH,M.A.S.HASS,M.R.JENSEN,D.F.HANSEN,
JRNL AUTH 2 S.M.KRISTENSEN,C.SCHWABE,J.J.LED
JRNL TITL SOLUTION STRUCTURE OF A CONFORMATIONALLY RESTRICTED FULLY
JRNL TITL 2 ACTIVE DERIVATIVE OF THE HUMAN RELAXIN-LIKE FACTOR
JRNL REF BIOCHEMISTRY V. 47 13308 2008
JRNL REFN ISSN 0006-2960
JRNL PMID 19086273
JRNL DOI 10.1021/BI801412W
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1, CNS 1.1, ARIA 2.1
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3 (CNS), BRUNGER, ADAMS, CLORE, GROS, NILGES AND
REMARK 3 READ (CNS), LINGE, O'DONOGHUE AND NILGES (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2K6T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-JUL-08.
REMARK 100 THE DEPOSITION ID IS D_1000100748.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293; 296; 301; 303; 306; 308;
REMARK 210 313; 288; 308
REMARK 210 PH : 5.0; 5.0; 5.0; 5.0; 5.0; 5.0;
REMARK 210 5.0; NULL; NULL
REMARK 210 IONIC STRENGTH : NULL; NULL; NULL; NULL; NULL;
REMARK 210 NULL; NULL; NULL; NULL
REMARK 210 PRESSURE : NULL; NULL; NULL; NULL; NULL;
REMARK 210 NULL; NULL; NULL; NULL
REMARK 210 SAMPLE CONTENTS : 0.1 MM RLF; H2O SODIUM ACETATE,
REMARK 210 0.2 MM RLF; H2O SODIUM ACETATE,
REMARK 210 0.3 MM RLF; H2O SODIUM ACETATE,
REMARK 210 0.6 MM RLF; H2O SODIUM ACETATE,
REMARK 210 1.2 MM RLF; H2O SODIUM ACETATE,
REMARK 210 92% H2O/8% D2O; 1.2 MM RLF; D2O
REMARK 210 SODIUM ACETATE, 1.2 MM RLF; D2O,
REMARK 210 100% D2O; 1.2 MM [U-15N] GLY(47),
REMARK 210 GLY(48), ALA(107), ALA(112),
REMARK 210 GLY(119) RLF; H2O SODIUM ACETATE,
REMARK 210 0.6 MM [U-15N] GLY(47), GLY(48),
REMARK 210 ALA(107), ALA(112), GLY(119)
REMARK 210 RLF; H2O SODIUM ACETATE, 0.4 MM
REMARK 210 [U-15N] GLY(47), GLY(48),
REMARK 210 ALA(107), ALA(112), GLY(119) RLF;
REMARK 210 H2O SODIUM ACETATE, 0.2 MM [U-
REMARK 210 15N] GLY(47), GLY(48), ALA(107),
REMARK 210 ALA(112), GLY(119) RLF; H2O
REMARK 210 SODIUM ACETATE, 92% H2O/8% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D
REMARK 210 1H-13C HSQC; 2D 1H-1H NOESY; 2D
REMARK 210 1H-15N HSQC; 2D 1H-15N HSQC-NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ARIA 2.1, SPARKY 3.110, NMRPIPE,
REMARK 210 PREDITOR
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 SIMULATED ANNEALING
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: STRUCTURE WAS DETERMINED USING HOMONUCLEAR NOE
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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
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 ALA A 108 -155.49 -129.35
REMARK 500 1 THR A 109 -157.27 -74.98
REMARK 500 1 THR B 26 119.23 54.34
REMARK 500 1 PRO B 27 -157.33 -93.89
REMARK 500 1 ARG B 50 -44.05 -157.44
REMARK 500 1 TRP B 51 -0.76 63.01
REMARK 500 1 SER B 52 -74.98 -71.78
REMARK 500 1 THR B 53 -77.57 53.73
REMARK 500 2 ALA A 107 -18.95 -155.10
REMARK 500 2 ALA A 108 -165.49 -107.26
REMARK 500 2 THR A 109 -159.67 -77.56
REMARK 500 2 PRO A 111 -4.21 -59.71
REMARK 500 2 GLN A 122 0.09 -65.27
REMARK 500 2 GLU B 28 65.32 35.85
REMARK 500 2 PRO B 49 -135.09 -68.67
REMARK 500 2 SER B 52 175.67 60.45
REMARK 500 2 THR B 53 -47.52 -154.65
REMARK 500 2 GLU B 54 72.92 -157.04
REMARK 500 3 ALA A 107 21.78 -155.38
REMARK 500 3 ALA A 108 -161.89 -105.15
REMARK 500 3 THR A 109 -149.40 -75.66
REMARK 500 3 SER A 118 -72.70 -106.66
REMARK 500 3 PRO B 27 -159.18 -98.03
REMARK 500 3 CYS B 46 -57.71 -124.15
REMARK 500 3 ARG B 50 -42.43 -158.62
REMARK 500 3 TRP B 51 -1.40 64.10
REMARK 500 3 THR B 53 -45.80 -156.59
REMARK 500 4 ALA A 108 -159.28 -105.53
REMARK 500 4 THR A 109 -157.76 -75.29
REMARK 500 4 PRO A 111 2.25 -65.42
REMARK 500 4 SER A 118 -36.09 -138.33
REMARK 500 4 PRO B 27 -157.41 -96.80
REMARK 500 4 ARG B 30 34.78 37.67
REMARK 500 4 ARG B 44 -39.37 -36.22
REMARK 500 4 CYS B 46 -63.98 -147.38
REMARK 500 4 PRO B 49 -72.05 -70.72
REMARK 500 4 ARG B 50 -38.25 -152.39
REMARK 500 4 THR B 53 -59.43 -154.73
REMARK 500 5 ALA A 107 -77.68 -97.09
REMARK 500 5 THR A 109 -137.82 -76.36
REMARK 500 5 ALA A 112 -57.15 164.85
REMARK 500 5 GLN A 122 2.67 -62.13
REMARK 500 5 PRO B 27 -158.56 -97.80
REMARK 500 5 ARG B 44 -38.33 -38.68
REMARK 500 5 PRO B 49 47.72 -84.67
REMARK 500 5 ARG B 50 -23.63 67.37
REMARK 500 5 TRP B 51 15.22 56.91
REMARK 500 5 THR B 53 -41.64 -154.16
REMARK 500 6 ALA A 108 -164.84 -105.13
REMARK 500 6 THR A 109 -156.71 -76.77
REMARK 500
REMARK 500 THIS ENTRY HAS 213 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2H8B RELATED DB: PDB
REMARK 900 INDEPENDENT STRUCTURE ASSIGNMENT
REMARK 900 RELATED ID: 2K6U RELATED DB: PDB
REMARK 900 CROSS-LINKED DERIVATIVE DETERMINE UNDER THE SAME EXPERIMENTAL
REMARK 900 CONDITIONS
DBREF 2K6T A 106 131 UNP P51460 INSL3_HUMAN 106 131
DBREF 2K6T B 25 55 UNP P51460 INSL3_HUMAN 25 55
SEQRES 1 A 26 ALA ALA ALA THR ASN PRO ALA ARG TYR CYS CYS LEU SER
SEQRES 2 A 26 GLY CYS THR GLN GLN ASP LEU LEU THR LEU CYS PRO TYR
SEQRES 1 B 31 PRO THR PRO GLU MET ARG GLU LYS LEU CYS GLY HIS HIS
SEQRES 2 B 31 PHE VAL ARG ALA LEU VAL ARG VAL CYS GLY GLY PRO ARG
SEQRES 3 B 31 TRP SER THR GLU ALA
HELIX 1 1 ASN A 110 SER A 118 1 9
HELIX 2 2 THR A 121 CYS A 129 1 9
HELIX 3 3 GLY B 35 CYS B 46 1 12
SSBOND 1 CYS A 115 CYS A 120 1555 1555 2.03
SSBOND 2 CYS A 116 CYS B 34 1555 1555 2.03
SSBOND 3 CYS A 129 CYS B 46 1555 1555 2.04
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
(ATOM LINES ARE NOT SHOWN.)
END