Header list of 1kuw.pdb file
Complete list - 23 20 Bytes
HEADER HORMONE/GROWTH FACTOR 22-JAN-02 1KUW
TITLE HIGH-RESOLUTION STRUCTURE AND LOCALIZATION OF AMYLIN NUCLEATION SITE
TITLE 2 IN DETERGENT MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ISLET AMYLOID POLYPEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: AMYLIN;
COMPND 5 ENGINEERED: YES
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.
KEYWDS AMYLIN, HIAPP, MICELLES, ORIENTATION, HORMONE-GROWTH FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 39
AUTHOR A.MASCIONI,F.PORCELLI,U.ILANGOVAN,A.RAMAMOORTHY,G.VEGLIA
REVDAT 3 23-FEB-22 1KUW 1 REMARK
REVDAT 2 24-FEB-09 1KUW 1 VERSN
REVDAT 1 02-SEP-03 1KUW 0
JRNL AUTH A.MASCIONI,F.PORCELLI,U.ILANGOVAN,A.RAMAMOORTHY,G.VEGLIA
JRNL TITL CONFORMATIONAL PREFERENCES OF THE AMYLIN NUCLEATION SITE IN
JRNL TITL 2 SDS MICELLES: AN NMR STUDY.
JRNL REF BIOPOLYMERS V. 69 29 2003
JRNL REFN ISSN 0006-3525
JRNL PMID 12717720
JRNL DOI 10.1002/BIP.10305
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851, X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER (X-PLOR), BRUNGER ET. AL. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1KUW COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-FEB-02.
REMARK 100 THE DEPOSITION ID IS D_1000015366.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 20MM PBS BUFFER, 100MM D25-SDS
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 2D-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 1.1, NMRPIPE 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 39
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 6
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 24 ALA A 6 N - CA - CB ANGL. DEV. = -8.4 DEGREES
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 ASN A 2 -75.58 -138.55
REMARK 500 1 ASN A 3 60.14 176.69
REMARK 500 1 PHE A 4 -126.37 -147.70
REMARK 500 1 SER A 9 -74.92 -88.65
REMARK 500 2 ASN A 2 -144.45 -99.26
REMARK 500 2 ASN A 3 60.98 -174.87
REMARK 500 2 PHE A 4 -120.98 -147.03
REMARK 500 2 LEU A 8 -88.46 -84.56
REMARK 500 3 ASN A 2 -153.29 -98.78
REMARK 500 3 ASN A 3 60.79 174.28
REMARK 500 3 PHE A 4 -122.89 -145.04
REMARK 500 3 LEU A 8 39.19 -88.42
REMARK 500 3 SER A 9 -62.05 -152.17
REMARK 500 4 ASN A 2 -128.04 -99.41
REMARK 500 4 ASN A 3 58.40 -179.81
REMARK 500 4 PHE A 4 -122.55 -147.40
REMARK 500 4 SER A 9 46.85 -89.40
REMARK 500 5 ASN A 2 -123.42 -140.73
REMARK 500 5 ASN A 3 58.66 175.11
REMARK 500 5 PHE A 4 -118.86 -147.33
REMARK 500 6 ASN A 2 -158.29 -139.85
REMARK 500 6 ASN A 3 62.03 -174.68
REMARK 500 6 PHE A 4 -124.75 -146.17
REMARK 500 7 ASN A 3 59.95 179.03
REMARK 500 7 PHE A 4 -122.89 -142.38
REMARK 500 7 SER A 9 42.74 -148.22
REMARK 500 8 ASN A 3 62.21 178.31
REMARK 500 8 PHE A 4 -121.04 -140.06
REMARK 500 8 SER A 9 -68.66 -148.34
REMARK 500 9 ASN A 2 -167.37 -101.04
REMARK 500 9 ASN A 3 55.73 -178.89
REMARK 500 9 PHE A 4 -124.95 -142.43
REMARK 500 9 SER A 9 45.05 -149.62
REMARK 500 10 ASN A 3 36.69 173.90
REMARK 500 10 PHE A 4 -150.61 -143.91
REMARK 500 10 SER A 9 -76.77 -150.81
REMARK 500 11 ASN A 2 -154.12 -140.35
REMARK 500 11 ASN A 3 57.97 177.42
REMARK 500 11 PHE A 4 -125.11 -144.75
REMARK 500 11 SER A 9 37.97 -151.57
REMARK 500 12 ASN A 2 -140.01 -99.44
REMARK 500 12 ASN A 3 72.49 172.67
REMARK 500 12 PHE A 4 -94.34 -147.37
REMARK 500 13 ASN A 2 -157.44 -100.51
REMARK 500 13 ASN A 3 58.93 -178.42
REMARK 500 13 PHE A 4 -124.15 -144.15
REMARK 500 14 ASN A 2 -149.97 -137.57
REMARK 500 14 ASN A 3 53.94 -168.43
REMARK 500 14 PHE A 4 -130.62 -147.07
REMARK 500 15 ASN A 2 -117.93 -99.68
REMARK 500
REMARK 500 THIS ENTRY HAS 138 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1KUW A 1 10 UNP P10997 IAPP_HUMAN 53 62
SEQRES 1 A 10 SER ASN ASN PHE GLY ALA ILE LEU SER SER
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 - 23 20 Bytes