HEADER HORMONE/GROWTH FACTOR 02-OCT-01 1K36
TITLE NMR STRUCTURE OF HUMAN EPIREGULIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: EPIREGULIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-46;
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_STRAIN: AD494;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET32A
KEYWDS EGF-LIKE FOLD, HORMONE-GROWTH FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 40
AUTHOR K.SATO,K.MIURA,M.TADA,T.AIZAWA,K.MIYAMOTO,K.KAWANO
REVDAT 4 23-FEB-22 1K36 1 REMARK
REVDAT 3 24-FEB-09 1K36 1 VERSN
REVDAT 2 17-FEB-04 1K36 1 JRNL
REVDAT 1 30-SEP-03 1K36 0
JRNL AUTH K.SATO,T.NAKAMURA,M.MIZUGUCHI,K.MIURA,M.TADA,T.AIZAWA,
JRNL AUTH 2 T.GOMI,K.MIYAMOTO,K.KAWANO
JRNL TITL SOLUTION STRUCTURE OF EPIREGULIN AND THE EFFECT OF ITS
JRNL TITL 2 C-TERMINAL DOMAIN FOR RECEPTOR BINDING AFFINITY
JRNL REF FEBS LETT. V. 553 232 2003
JRNL REFN ISSN 0014-5793
JRNL PMID 14572630
JRNL DOI 10.1016/S0014-5793(03)01005-6
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1, X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER (X-PLOR), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 604 RESTRAINTS, 556 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 38
REMARK 3 DIHEDRAL ANGLE RESTRAINTS, 10 DISTANCE RESTRAINTS FROM HYDROGEN
REMARK 3 BONDS.
REMARK 4
REMARK 4 1K36 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000014502.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 303
REMARK 210 PH : 3.4; 3.4
REMARK 210 IONIC STRENGTH : 0; 0
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 1.5MM EPIREGULIN, 90% H2O, 10%
REMARK 210 D2O; 1.5MM EPIREGULIN, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 2D TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: 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 SER A 7 -151.28 -110.91
REMARK 500 1 ASP A 9 24.84 45.29
REMARK 500 1 ASN A 11 76.47 -103.67
REMARK 500 1 TYR A 13 -60.49 -135.64
REMARK 500 1 SER A 26 89.45 -29.21
REMARK 500 1 VAL A 34 104.88 -52.51
REMARK 500 1 VAL A 39 43.50 -85.69
REMARK 500 1 ARG A 40 20.14 -156.64
REMARK 500 1 CYS A 41 90.73 27.57
REMARK 500 1 GLU A 42 -36.51 -154.89
REMARK 500 2 SER A 2 41.53 -155.14
REMARK 500 2 SER A 7 17.22 -155.96
REMARK 500 2 SER A 8 -70.39 -151.79
REMARK 500 2 ASN A 11 44.89 -100.69
REMARK 500 2 TYR A 13 -65.04 -94.08
REMARK 500 2 SER A 26 89.14 -29.15
REMARK 500 2 VAL A 39 43.76 -85.04
REMARK 500 2 ARG A 40 13.80 -150.29
REMARK 500 2 CYS A 41 88.52 29.56
REMARK 500 2 GLU A 42 -36.90 -154.85
REMARK 500 3 SER A 7 -152.20 -124.96
REMARK 500 3 ASP A 9 19.57 52.68
REMARK 500 3 ASN A 11 76.21 -105.84
REMARK 500 3 MET A 25 67.90 -151.18
REMARK 500 3 SER A 26 90.10 -29.30
REMARK 500 3 VAL A 34 102.07 -49.09
REMARK 500 3 ARG A 40 20.31 -145.91
REMARK 500 3 CYS A 41 94.56 30.55
REMARK 500 3 GLU A 42 -37.00 -155.07
REMARK 500 4 SER A 2 60.39 -156.32
REMARK 500 4 CYS A 6 -150.62 -86.70
REMARK 500 4 SER A 7 -155.35 -149.96
REMARK 500 4 ASP A 9 31.42 -144.87
REMARK 500 4 MET A 10 17.51 -152.39
REMARK 500 4 MET A 25 71.02 -157.11
REMARK 500 4 SER A 26 89.89 -29.26
REMARK 500 4 VAL A 34 96.44 -43.36
REMARK 500 4 GLU A 42 -28.25 -152.59
REMARK 500 5 CYS A 6 -124.55 -91.91
REMARK 500 5 SER A 7 -154.38 -146.77
REMARK 500 5 SER A 26 92.00 -29.56
REMARK 500 5 VAL A 34 29.59 -76.28
REMARK 500 5 THR A 37 43.47 -108.85
REMARK 500 5 VAL A 39 35.64 -87.55
REMARK 500 5 CYS A 41 78.80 34.02
REMARK 500 5 GLU A 42 -33.65 -142.24
REMARK 500 6 SER A 2 56.43 -114.09
REMARK 500 6 THR A 4 -165.14 -124.03
REMARK 500 6 CYS A 6 -155.83 -105.23
REMARK 500 6 SER A 7 -138.31 -147.42
REMARK 500
REMARK 500 THIS ENTRY HAS 368 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 31 0.31 SIDE CHAIN
REMARK 500 1 ARG A 40 0.29 SIDE CHAIN
REMARK 500 2 ARG A 40 0.26 SIDE CHAIN
REMARK 500 3 ARG A 31 0.25 SIDE CHAIN
REMARK 500 3 ARG A 40 0.29 SIDE CHAIN
REMARK 500 4 ARG A 31 0.27 SIDE CHAIN
REMARK 500 5 ARG A 31 0.28 SIDE CHAIN
REMARK 500 5 ARG A 40 0.32 SIDE CHAIN
REMARK 500 6 ARG A 31 0.21 SIDE CHAIN
REMARK 500 6 ARG A 40 0.31 SIDE CHAIN
REMARK 500 7 ARG A 31 0.31 SIDE CHAIN
REMARK 500 7 ARG A 40 0.27 SIDE CHAIN
REMARK 500 8 ARG A 31 0.32 SIDE CHAIN
REMARK 500 8 ARG A 40 0.29 SIDE CHAIN
REMARK 500 9 ARG A 31 0.32 SIDE CHAIN
REMARK 500 9 ARG A 40 0.17 SIDE CHAIN
REMARK 500 10 ARG A 31 0.32 SIDE CHAIN
REMARK 500 10 ARG A 40 0.19 SIDE CHAIN
REMARK 500 11 ARG A 31 0.31 SIDE CHAIN
REMARK 500 11 ARG A 40 0.21 SIDE CHAIN
REMARK 500 12 ARG A 31 0.29 SIDE CHAIN
REMARK 500 12 ARG A 40 0.23 SIDE CHAIN
REMARK 500 13 ARG A 31 0.31 SIDE CHAIN
REMARK 500 13 ARG A 40 0.11 SIDE CHAIN
REMARK 500 14 ARG A 31 0.16 SIDE CHAIN
REMARK 500 14 ARG A 40 0.11 SIDE CHAIN
REMARK 500 15 ARG A 31 0.23 SIDE CHAIN
REMARK 500 16 ARG A 31 0.31 SIDE CHAIN
REMARK 500 16 ARG A 40 0.23 SIDE CHAIN
REMARK 500 17 ARG A 31 0.30 SIDE CHAIN
REMARK 500 17 ARG A 40 0.19 SIDE CHAIN
REMARK 500 18 ARG A 31 0.32 SIDE CHAIN
REMARK 500 18 ARG A 40 0.27 SIDE CHAIN
REMARK 500 19 ARG A 31 0.17 SIDE CHAIN
REMARK 500 19 ARG A 40 0.26 SIDE CHAIN
REMARK 500 20 ARG A 31 0.32 SIDE CHAIN
REMARK 500 20 ARG A 40 0.22 SIDE CHAIN
REMARK 500 21 ARG A 31 0.32 SIDE CHAIN
REMARK 500 21 ARG A 40 0.20 SIDE CHAIN
REMARK 500 22 ARG A 31 0.32 SIDE CHAIN
REMARK 500 22 ARG A 40 0.28 SIDE CHAIN
REMARK 500 23 ARG A 31 0.23 SIDE CHAIN
REMARK 500 23 ARG A 40 0.18 SIDE CHAIN
REMARK 500 24 ARG A 31 0.26 SIDE CHAIN
REMARK 500 24 ARG A 40 0.28 SIDE CHAIN
REMARK 500 25 ARG A 31 0.30 SIDE CHAIN
REMARK 500 25 ARG A 40 0.32 SIDE CHAIN
REMARK 500 26 ARG A 31 0.31 SIDE CHAIN
REMARK 500 26 ARG A 40 0.25 SIDE CHAIN
REMARK 500 27 ARG A 31 0.30 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 77 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1K37 RELATED DB: PDB
REMARK 900 1K37 IS MINIMIZED AVERAGE STRUCTURE
DBREF 1K36 A 1 46 UNP O14944 EREG_HUMAN 63 108
SEQRES 1 A 46 VAL SER ILE THR LYS CYS SER SER ASP MET ASN GLY TYR
SEQRES 2 A 46 CYS LEU HIS GLY GLN CYS ILE TYR LEU VAL ASP MET SER
SEQRES 3 A 46 GLN ASN TYR CYS ARG CYS GLU VAL GLY TYR THR GLY VAL
SEQRES 4 A 46 ARG CYS GLU HIS PHE PHE LEU
SHEET 1 A 3 ILE A 3 THR A 4 0
SHEET 2 A 3 GLY A 17 LEU A 22 -1 O TYR A 21 N THR A 4
SHEET 3 A 3 GLN A 27 CYS A 32 -1 O ARG A 31 N GLN A 18
SSBOND 1 CYS A 6 CYS A 19 1555 1555 2.98
SSBOND 2 CYS A 14 CYS A 30 1555 1555 2.98
SSBOND 3 CYS A 32 CYS A 41 1555 1555 2.99
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