Header list of 1mr0.pdb file
Complete list - t 27 2 Bytes
HEADER SIGNALING PROTEIN 17-SEP-02 1MR0 TITLE SOLUTION NMR STRUCTURE OF AGRP(87-120; C105A) COMPND MOL_ID: 1; COMPND 2 MOLECULE: AGOUTI RELATED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 87-120; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES; COMPND 7 OTHER_DETAILS: THIS IS A RATIONALLY MINIMIZED FRAGMENT OF THE FULLY COMPND 8 ACTIVE C-TERMINAL DOMAIN OF THE HUMAN AGOUTI-RELATED PROTEIN AGRP(87- COMPND 9 132). THIS FRAGMENT HAS REMOVED FROM IT THE LARGELY DISORDERED C- COMPND 10 TERMINAL 12 RESIDUES, YET RETAINS THE SAME BASIC STRUCTURAL AND COMPND 11 FUNCTIONAL CHARACTERISTICS OF THE LARGER FRAGMENT. SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE SOURCE 4 OF THE PROTEIN IS NATURALLY FOUND IN HOMO SAPIENS. THE SYNTHETIC SOURCE 5 METHOD IS STANDARD SOLID-PHASE SYNTHESIS FOLLOWED BY AQUEOUS SOURCE 6 OXIDATIVE FOLDING. KEYWDS RATIONAL PROTEIN DESIGN, ICK, INHIBITOR CYSTINE KNOT, AGRP, AGOUTI- KEYWDS 2 RELATED PROTEIN, MELANOCORTIN, SIGNALING PROTEIN EXPDTA SOLUTION NMR NUMMDL 40 AUTHOR P.J.JACKSON,J.C.MCNULTY,Y.K.YANG,D.A.THOMPSON,B.CHAI,I.GANTZ, AUTHOR 2 G.S.BARSH,G.M.MILLHAUSER REVDAT 4 27-OCT-21 1MR0 1 REMARK SEQADV REVDAT 3 24-FEB-09 1MR0 1 VERSN REVDAT 2 01-APR-03 1MR0 1 JRNL REVDAT 1 02-OCT-02 1MR0 0 SPRSDE 02-OCT-02 1MR0 1MC6 JRNL AUTH P.J.JACKSON,J.C.MCNULTY,Y.K.YANG,D.A.THOMPSON,B.CHAI, JRNL AUTH 2 I.GANTZ,G.S.BARSH,G.L.MILLHAUSER JRNL TITL DESIGN, PHARMACOLOGY, AND NMR STRUCTURE OF A MINIMIZED JRNL TITL 2 CYSTINE KNOT WITH AGOUTI-RELATED PROTEIN ACTIVITY. JRNL REF BIOCHEMISTRY V. 41 7565 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 12056887 JRNL DOI 10.1021/BI012000X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.C.MCNULTY,D.A.THOMPSON,K.A.BOLIN,J.WILKEN,G.S.BARSH, REMARK 1 AUTH 2 G.M.MILLHAUSER REMARK 1 TITL HIGH RESOLUTION NMR STRUCTURE OF THE CHEMICALLY-SYNTHESIZED REMARK 1 TITL 2 MELANOCORTIN RECEPTOR BINDING DOMAIN OF AGRP(87-132) OF THE REMARK 1 TITL 3 AGOUTI-RELATED PROTEIN. REMARK 1 REF BIOCHEMISTRY V. 40 15520 2001 REMARK 1 REFN ISSN 0006-2960 REMARK 1 DOI 10.1021/BI0117192 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 6.1B, DYANA 1.5 REMARK 3 AUTHORS : KRISH KRISHAMURTHY, EVAN WILLIAMS, STEVE CHEATHUM, REMARK 3 FRTIS VOSMAN, DAN IVERSON, MICHAEL CARLISLE, DAN REMARK 3 STEELE, JAMES WELCH (VNMR), GUNTERT, P., REMARK 3 MUMENTHALER, C., AND WUTHRICH, K. (DYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE CALCULATIONS WERE ASSISTED REMARK 3 WITH AUTOMATED ASSIGNMENT. FINAL STRUCTURES WERE CALCULATED REMARK 3 USING 602 NOE-BASED UPPER LIMIT RESTRAINTS AND 23 ALPHA-TO- REMARK 3 AMIDE 3-BOND J-COUPLING CONSTANTS. REMARK 4 REMARK 4 1MR0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-SEP-02. REMARK 100 THE DEPOSITION ID IS D_1000017121. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288; 288 REMARK 210 PH : 5.0; 4.0 REMARK 210 IONIC STRENGTH : 20 MM PERDEUTERATED ACETIC ACID; REMARK 210 200 MM PERDEUTERATED ACETIC ACID REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 1.7 MM AGRP(87-120 NATURAL REMARK 210 ABUNDANCE OF ALL NUCLEI.; 1.6 MM REMARK 210 AGRP(87-120; C105A), NATURAL REMARK 210 ABUNDANCE OF ALL NUCLEI. REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-NOESY; DQF-COSY; TOCSY; REMARK 210 TOCSY(HX) REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : MNMR 940501, DYANA 1.5, XEASY REMARK 210 1.2 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE NOESY, TOCSY AND DQF-COSY EXPERIMENTS WERE PERFORMED REMARK 210 AT 800 MHZ; THE HX STUDY WAS CONDUCTED AT 500 MHZ. 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 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 HIS A 5 46.37 -84.40 REMARK 500 1 SER A 7 156.54 -39.46 REMARK 500 1 LEU A 9 115.59 -38.71 REMARK 500 1 CYS A 22 91.22 -65.92 REMARK 500 1 PHE A 26 -156.64 -90.35 REMARK 500 1 ALA A 29 -85.50 -148.56 REMARK 500 2 HIS A 5 45.62 -86.09 REMARK 500 2 SER A 7 148.89 -37.61 REMARK 500 2 CYS A 22 84.43 -61.15 REMARK 500 2 PHE A 26 -154.68 -83.58 REMARK 500 2 ALA A 29 -72.62 -155.79 REMARK 500 3 HIS A 5 45.43 -86.67 REMARK 500 3 SER A 7 141.43 -32.00 REMARK 500 3 PHE A 26 -156.39 -78.66 REMARK 500 3 ALA A 29 -79.80 -155.59 REMARK 500 4 HIS A 5 44.75 -93.35 REMARK 500 4 SER A 7 154.56 -37.16 REMARK 500 4 CYS A 22 84.35 -60.58 REMARK 500 4 PHE A 26 -155.60 -80.72 REMARK 500 4 ALA A 29 -80.01 -155.42 REMARK 500 5 HIS A 5 45.87 -87.96 REMARK 500 5 SER A 7 154.61 -36.97 REMARK 500 5 LEU A 9 117.43 -39.91 REMARK 500 5 CYS A 22 82.32 -61.23 REMARK 500 5 PHE A 26 -157.13 -91.31 REMARK 500 5 ALA A 29 -39.17 -155.89 REMARK 500 6 HIS A 5 47.15 -97.17 REMARK 500 6 SER A 7 150.95 -35.14 REMARK 500 6 CYS A 22 83.60 -62.01 REMARK 500 6 PHE A 26 -156.66 -80.31 REMARK 500 6 ALA A 29 -79.27 -155.43 REMARK 500 7 HIS A 5 45.61 -85.16 REMARK 500 7 SER A 7 151.56 -36.33 REMARK 500 7 CYS A 22 85.31 -63.96 REMARK 500 7 PHE A 26 -156.13 -80.98 REMARK 500 7 ALA A 29 -78.11 -155.60 REMARK 500 8 HIS A 5 47.14 -84.99 REMARK 500 8 SER A 7 149.30 -34.09 REMARK 500 8 CYS A 22 83.22 -61.85 REMARK 500 8 PHE A 26 -156.38 -80.38 REMARK 500 8 ALA A 29 -79.44 -155.57 REMARK 500 9 HIS A 5 48.68 -95.57 REMARK 500 9 SER A 7 157.38 -40.38 REMARK 500 9 LEU A 9 106.10 -47.77 REMARK 500 9 CYS A 22 84.63 -57.81 REMARK 500 9 PHE A 26 -156.23 -80.13 REMARK 500 9 ALA A 29 -79.04 -155.51 REMARK 500 10 HIS A 5 46.57 -92.25 REMARK 500 10 SER A 7 158.39 -42.08 REMARK 500 10 LEU A 9 107.29 -45.07 REMARK 500 REMARK 500 THIS ENTRY HAS 236 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HYK RELATED DB: PDB REMARK 900 AGRP(87-132) REMARK 900 RELATED ID: 1MC6 RELATED DB: PDB REMARK 900 AGRP(87-120:C105A) NON-SUPERIMPOSED STRUCTURES, SAME STRUCTURE REMARK 900 FAMILY DBREF 1MR0 A 1 34 UNP O00253 AGRP_HUMAN 87 120 SEQADV 1MR0 ALA A 19 UNP O00253 CYS 105 ENGINEERED MUTATION SEQRES 1 A 34 CYS VAL ARG LEU HIS GLU SER CYS LEU GLY GLN GLN VAL SEQRES 2 A 34 PRO CYS CYS ASP PRO ALA ALA THR CYS TYR CYS ARG PHE SEQRES 3 A 34 PHE ASN ALA PHE CYS TYR CYS ARG 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 2.00 SSBOND 2 CYS A 8 CYS A 22 1555 1555 2.11 SSBOND 3 CYS A 15 CYS A 33 1555 1555 1.99 SSBOND 4 CYS A 24 CYS A 31 1555 1555 1.98 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 - t 27 2 Bytes