Header list of 1hyk.pdb file
Complete list - b 23 2 Bytes
HEADER SIGNALING PROTEIN 19-JAN-01 1HYK
TITLE AGOUTI-RELATED PROTEIN (87-132) (AC-AGRP(87-132))
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: AGOUTI RELATED PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: C-TERMINAL DOMAIN AC-AGRP(87-132);
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS THE NATIVE SEQUENCE FOR THE CYSTINE-
SOURCE 4 RICH C-TERMINAL DOMAIN OF THE HUMAN AGOUTI-RELATED PROTEIN. THE N-
SOURCE 5 TERMINAL ACETYLATION AT RESIDUE 87 (THE FIRST RESIDUE OF THE
SOURCE 6 SEQUENCE) IS NON-NATIVE AND DONE ONLY TO PREVENT A NON-NATIVE
SOURCE 7 POSITIVELY CHARGED AMINO TERMINUS IN THE SYNTHETIC FRAGMENT.
SOURCE 8 SYNTHESIS WAS BY MEANS OF STANDARD BOC-BASED SOLID-PHASE PEPTIDE
SOURCE 9 SYNTHESIS FOLLOWED BY REFOLDING AND OXIDATION OF CYSTEINES TO
SOURCE 10 CYSTINES.
KEYWDS CYSTEINE RICH; DISULFIDE BOND, ICK, INHIBITOR CYSTINE KNOT,
KEYWDS 2 MELANOCORTIN ANTAGONISTS, AGOUTI, AGOUTI-RELATED, AGRP, ENDOGENOUS
KEYWDS 3 ANTAGONIST, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 40
AUTHOR K.A.BOLIN,D.J.ANDERSON,J.A.TRULSON,D.A.THOMPSON,J.WILKEN,S.B.H.KENT,
AUTHOR 2 G.L.MILLHAUSER
REVDAT 4 23-FEB-22 1HYK 1 REMARK
REVDAT 3 24-FEB-09 1HYK 1 VERSN
REVDAT 2 01-APR-03 1HYK 1 JRNL
REVDAT 1 07-FEB-01 1HYK 0
SPRSDE 07-FEB-01 1HYK 1QU8
JRNL AUTH K.A.BOLIN,D.J.ANDERSON,J.A.TRULSON,D.A.THOMPSON,J.WILKEN,
JRNL AUTH 2 S.B.KENT,I.GANTZ,G.L.MILLHAUSER
JRNL TITL NMR STRUCTURE OF A MINIMIZED HUMAN AGOUTI RELATED PROTEIN
JRNL TITL 2 PREPARED BY TOTAL CHEMICAL SYNTHESIS.
JRNL REF FEBS LETT. V. 451 125 1999
JRNL REFN ISSN 0014-5793
JRNL PMID 10371151
JRNL DOI 10.1016/S0014-5793(99)00553-0
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH Y.K.YANG,D.A.THOMPSON,C.J.DICKINSON,J.WILKEN,G.S.BARSH,
REMARK 1 AUTH 2 S.B.KENT,I.GANTZ
REMARK 1 TITL CHARACTERIZATION OF AGOUTI-RELATED PROTEIN BINDING TO
REMARK 1 TITL 2 MELANOCORTIN RECEPTORS.
REMARK 1 REF MOL.ENDOCRINOL. V. 13 148 1999
REMARK 1 REFN ISSN 0888-8809
REMARK 1 DOI 10.1210/ME.13.1.148
REMARK 1 REFERENCE 2
REMARK 1 AUTH E.J.BURES,J.O.HUI,Y.YOUNG,D.T.CHOW,V.KATTA,M.F.ROHDE,L.ZENI,
REMARK 1 AUTH 2 R.D.ROSENFELD,K.L.STARK,M.HANIU
REMARK 1 TITL DETERMINATION OF DISULFIDE STRUCTURE IN AGOUTI-RELATED
REMARK 1 TITL 2 PROTEIN (AGRP) BY STEPWISE REDUCTION AND ALKYLATION
REMARK 1 REF BIOCHEMISTRY V. 37 12172 1998
REMARK 1 REFN ISSN 0006-2960
REMARK 1 DOI 10.1021/BI981082V
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0
REMARK 3 AUTHORS : A.T.BRUNGER, P.D.ADAMS, G.M.CLORE, W.L.DELANO,
REMARK 3 P.GROS, R.W.GROSSE-KUNSTLEVE, J.-S.JIANG,
REMARK 3 J.KUSZEWSKI, M.NILGES, N.S.PANNU, R.J.READ,
REMARK 3 L.M.RICE, T.SIMONSON, G.L.WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE PRELIMINARY STRUCTURE CALCULATION
REMARK 3 AND RESTRAINT QUALITY ASSESSMENT WAS PERFORMED IN DYANA V 1.5,
REMARK 3 SO THAT OUT OF 200 STRUCTURES THE 20 WITH THE LOWEST TARGET
REMARK 3 FUNCTIONS WOULD HAVE TARGET FUNCTION VAULES OF < 3.0 SQUARE
REMARK 3 ANGSTROMS. THE LOWEST TARGET FUNCTION STRUCTURE OF THIS FAMILY
REMARK 3 WAS THEN SUBMITTED AS A PRE-FOLDED STRUCTURE IN CNS V. 1.0, AND
REMARK 3 40 STRUCTURES CALCULATED UNDER COOL (< 288K) SIMULATED ANNEALING
REMARK 3 AND CONJUGATE GRADIENT ENERGY MINIMIZATION. THESE CALCULATIONS
REMARK 3 WERE CARRIED OUT IN THE PRESENCE OF EXPERIMNETAL NOE AND J-
REMARK 3 COUPLING RESTRAINTS AS WELL AS ASSIGNED HYDROGEN BONDS
REMARK 3 CONSISTENT WITH HX PROTECTION. DYANA 1.5: 799 UNIQUE NOE'S FROM
REMARK 3 800 MHZ DATA, 444 RESULTING DISTANCE RESTRAINTS AFTER PSEUDOATOM
REMARK 3 CALCULATION/REPLACEMENT AND REMOVAL OF NOE'S BETWEEN ATOMS
REMARK 3 SEPARATED BY ONLY TWO OR THREE BONDS. 35 ALPHA-H TO AMIDE-H 3-
REMARK 3 BOND J-COUPLING CONSTANTS AND 44 ALPHA-H TO BETA-H 3-BOND J-
REMARK 3 COUPLING CONSTANTS FROM ECOSY DATA WERE ALSO INCLUDED.
REMARK 3 DISULFIDES AND SEVEN HYDROGEN BONDS AS DETERMINIED FROM
REMARK 3 SURROUNDING NOE'S AND HX DATA WERE INCLUDED AS PSEUDO-NOE
REMARK 3 RESTRAINTS. CNS 1.0, PATCH LEVEL 0: 504 DISTANCE RESTRAINTS FROM
REMARK 3 800 MHZ NOE DATA, CORRESPONDING TO THE SAME UPPER LIMIT
REMARK 3 RESTRAINTS AS USED IN THE FINAL ROUND OF DYANA 1.5 CALULATIONS
REMARK 3 (CONVERSION USING AQUA 2.0 IN PROCHECK_NMR, AND MODIFIED LOWER
REMARK 3 LIMIT OF 1.6 ANGSTROMS WAS IMPOSED ON ALL NOE RESTRAINTS WHILE
REMARK 3 KEEPING UPPER BOUNDS). DISULFIDE MAP WAS INCORPORATED INTO THE
REMARK 3 COVALENT STRUCTURE OF THE MOLECULE AND THEREBY STRICTLY ENFORCED
REMARK 3 IN THIS STEP. THE SEVEN HYDROGEN BONDS WERE INCLUDED IN A
REMARK 3 SEPARATE RESTRAINT FILE. 34 ALPHA-H TO AMIDE-H 3-BOND J-COUPLING
REMARK 3 CONSTANTS (NOT INCLUDING CYS-87 AMIDE MESUREMENT) WERE ALSO
REMARK 3 INCLUDED. 40 STRUCTURES WERE SO CALCULATED AND ALL ARE DEPOSITED
REMARK 3 HERE.
REMARK 4
REMARK 4 1HYK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-01.
REMARK 100 THE DEPOSITION ID IS D_1000012689.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288.00
REMARK 210 PH : 5.00
REMARK 210 IONIC STRENGTH : 50MM PHOSPHATE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1.9 MM AC-AGRP(87-132) (SAME AS
REMARK 210 1.9 MM MARP OF 1QU8)
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-NOESY; DQF-COSY; E-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 5.2, MNMR 940501, XEASY
REMARK 210 1.2, DYANA 1.5, PROCHECK 3.4.4
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40
REMARK 210 CONFORMERS, SELECTION CRITERIA : SEE REFINEMENT METHOD AND
REMARK 210 DETAILS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 10
REMARK 210
REMARK 210 REMARK: STANDARD 2D HOMONUCLEAR TECHNIQUES WERE USED TO ASSIGN
REMARK 210 SPECTRA ACQUIRED OVER THE TEMPERATURE RANGE 288- 303 K. A SUBSET
REMARK 210 OF UNAMBIGUOUSLY ASSIGNED NOE PEAKS TAKEN FROM DATA ACQUIRED AT
REMARK 210 288 K WITH AN 150 MS MIXING TIME WERE USED IN STRUCTURE
REMARK 210 CALCULATIONS, AS WERE 34 PHI BACKBONE ANGLE RESTRAINTS DERIVED
REMARK 210 FROM FITTING OF DQF- COSY CROSSPEAKS. BOTH CARRIER PRESATURATION
REMARK 210 AND Z- GRADIENT WET TECHNIQUES WERE USED FOR SOLVENT
REMARK 210 SUPPRESSION. NEW EXPERIMENTS FROM 1QU8 ARE E-COSY AT 500 MHZ AND
REMARK 210 150 MSEC 2D-NOESY AT 800 MHZ, 288K.
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 ARG A 3 -163.56 -79.70
REMARK 500 1 HIS A 5 77.69 -155.85
REMARK 500 1 LEU A 9 99.52 22.32
REMARK 500 1 PHE A 26 -154.76 -145.45
REMARK 500 1 PHE A 27 -71.00 -55.65
REMARK 500 1 ASN A 28 75.87 -155.19
REMARK 500 1 ALA A 29 -61.57 -153.09
REMARK 500 1 LEU A 36 111.15 60.61
REMARK 500 1 ASN A 41 69.41 -150.26
REMARK 500 1 CYS A 43 -118.34 -82.29
REMARK 500 1 ARG A 45 66.27 -154.85
REMARK 500 2 ARG A 3 -169.36 -79.73
REMARK 500 2 HIS A 5 71.84 -154.69
REMARK 500 2 LEU A 9 98.90 18.18
REMARK 500 2 GLN A 11 -31.56 74.89
REMARK 500 2 PHE A 26 -155.22 -145.38
REMARK 500 2 ASN A 28 83.44 -156.08
REMARK 500 2 ALA A 29 -77.37 -150.82
REMARK 500 2 LEU A 36 109.01 58.47
REMARK 500 2 ASN A 41 69.41 -150.19
REMARK 500 2 CYS A 43 -116.64 -81.51
REMARK 500 3 ARG A 3 -166.38 -78.57
REMARK 500 3 HIS A 5 68.03 -154.91
REMARK 500 3 LEU A 9 93.07 23.70
REMARK 500 3 GLN A 11 -51.70 74.59
REMARK 500 3 GLN A 12 36.92 -90.55
REMARK 500 3 ASN A 28 74.07 -154.17
REMARK 500 3 ALA A 29 -60.83 -152.06
REMARK 500 3 LEU A 36 110.30 59.74
REMARK 500 3 ASN A 41 68.15 -150.47
REMARK 500 3 CYS A 43 -116.88 -81.80
REMARK 500 3 ARG A 45 82.60 -154.91
REMARK 500 4 ARG A 3 -168.12 -79.29
REMARK 500 4 HIS A 5 69.61 -153.28
REMARK 500 4 LEU A 9 91.52 23.96
REMARK 500 4 GLN A 11 -52.71 75.26
REMARK 500 4 CYS A 19 15.67 59.00
REMARK 500 4 PHE A 26 -156.35 -145.06
REMARK 500 4 ASN A 28 80.24 -156.03
REMARK 500 4 ALA A 29 -71.72 -151.87
REMARK 500 4 LEU A 36 110.37 60.49
REMARK 500 4 ASN A 41 65.98 -150.17
REMARK 500 4 CYS A 43 -119.34 -82.30
REMARK 500 5 HIS A 5 71.11 -155.84
REMARK 500 5 LEU A 9 93.75 26.74
REMARK 500 5 GLN A 11 -3.07 72.29
REMARK 500 5 PHE A 26 -155.06 -145.09
REMARK 500 5 ASN A 28 83.66 -156.39
REMARK 500 5 ALA A 29 -79.91 -150.81
REMARK 500 5 LEU A 36 109.39 58.94
REMARK 500
REMARK 500 THIS ENTRY HAS 433 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1QU8 RELATED DB: PDB
REMARK 900 500 MHZ NMR STRUCTURE OF AC-AGRP(87-132) {REFERRED TO AS MARP OR
REMARK 900 MINIMIZED AGOUTI RELATED PROTEIN}
DBREF 1HYK A 1 46 UNP O00253 AGRP_HUMAN 87 132
SEQRES 1 A 46 CYS VAL ARG LEU HIS GLU SER CYS LEU GLY GLN GLN VAL
SEQRES 2 A 46 PRO CYS CYS ASP PRO CYS ALA THR CYS TYR CYS ARG PHE
SEQRES 3 A 46 PHE ASN ALA PHE CYS TYR CYS ARG LYS LEU GLY THR ALA
SEQRES 4 A 46 MET ASN PRO CYS SER ARG THR
SHEET 1 A 2 THR A 21 CYS A 24 0
SHEET 2 A 2 CYS A 31 ARG A 34 -1 O TYR A 32 N TYR A 23
SSBOND 1 CYS A 1 CYS A 16 1555 1555 2.03
SSBOND 2 CYS A 8 CYS A 22 1555 1555 2.03
SSBOND 3 CYS A 15 CYS A 33 1555 1555 2.03
SSBOND 4 CYS A 19 CYS A 43 1555 1555 2.03
SSBOND 5 CYS A 24 CYS A 31 1555 1555 2.03
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 23 2 Bytes