Header list of 1yy1.pdb file
Complete list - 25 20 Bytes
HEADER HORMONE/GROWTH FACTOR 23-FEB-05 1YY1
TITLE NMR CONFORMATIONAL ANALYSIS OF LHRH AND ITS ANALOGUES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: GONADOTROPIN RELEASING HORMONE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: LUTEINIZING HORMONE RELEASING HORMONE;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 4 ORGANISM_COMMON: HUMAN;
SOURCE 5 ORGANISM_TAXID: 9606
KEYWDS U-SHAPE LIKE PEPTIDE, HORMONE-GROWTH FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 21
MDLTYP MINIMIZED AVERAGE
AUTHOR G.A.SPYROULIAS,A.ZOMPRA,V.MAGAFA,P.CORDOPATIS
REVDAT 5 25-DEC-19 1YY1 1 SOURCE REMARK SEQRES LINK
REVDAT 4 24-FEB-09 1YY1 1 VERSN
REVDAT 3 12-FEB-08 1YY1 1 LINK CONECT
REVDAT 2 07-MAR-06 1YY1 1 LINK CONECT
REVDAT 1 21-FEB-06 1YY1 0
JRNL AUTH G.A.SPYROULIAS,A.ZOMPRA,V.MAGAFA,P.CORDOPATIS
JRNL TITL NMR CONFORMATIONAL ANALYSIS OF LHRH AND ITS ANALOGUES
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.1, AMBER 5.0
REMARK 3 AUTHORS : BRUKER (XWINNMR),
REMARK 3 PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM,FERGUSON,SEIBEL,SINGH,
REMARK 3 WEINER,KOLLMAN (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE MODELS HAVE BEEN DETERMINED USING
REMARK 3 138 NOE-DERIVED DISTANCE CONSTRAINTS
REMARK 4
REMARK 4 1YY1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-FEB-05.
REMARK 100 THE DEPOSITION ID IS D_1000032055.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2.0-3.0MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; 1H-13C HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ
REMARK 210 SPECTROMETER MODEL : DPX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.1, XEASY 1.3, DYANA
REMARK 210 1.5
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 400
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 HIS A 2 91.94 -169.52
REMARK 500 1 TYR A 5 -144.12 -71.51
REMARK 500 1 LEU A 7 -163.32 -163.04
REMARK 500 1 PRO A 9 99.60 -68.55
REMARK 500 2 HIS A 2 88.97 -173.93
REMARK 500 2 TYR A 5 -142.81 -71.75
REMARK 500 2 PRO A 9 99.51 -66.73
REMARK 500 3 HIS A 2 88.48 -175.37
REMARK 500 3 TYR A 5 -141.27 -71.84
REMARK 500 4 HIS A 2 90.90 -171.92
REMARK 500 4 SER A 4 77.43 -68.95
REMARK 500 4 TYR A 5 -142.99 -70.70
REMARK 500 4 PRO A 9 94.81 -67.89
REMARK 500 5 HIS A 2 92.96 -172.17
REMARK 500 5 SER A 4 77.61 -65.18
REMARK 500 5 TYR A 5 -143.03 -73.51
REMARK 500 6 HIS A 2 89.68 -170.51
REMARK 500 6 TYR A 5 -142.51 -70.99
REMARK 500 6 PRO A 9 92.29 -69.31
REMARK 500 7 HIS A 2 89.12 -170.65
REMARK 500 7 TYR A 5 -142.52 -70.40
REMARK 500 7 LEU A 7 -159.58 -158.67
REMARK 500 7 PRO A 9 93.94 -69.18
REMARK 500 8 HIS A 2 85.98 -172.99
REMARK 500 8 SER A 4 77.78 -69.25
REMARK 500 8 TYR A 5 -142.97 -73.23
REMARK 500 9 HIS A 2 86.86 -173.36
REMARK 500 9 SER A 4 77.93 -69.39
REMARK 500 9 TYR A 5 -143.55 -72.90
REMARK 500 10 HIS A 2 90.42 -174.90
REMARK 500 10 TYR A 5 -143.42 -71.67
REMARK 500 10 PRO A 9 98.98 -67.31
REMARK 500 11 HIS A 2 91.86 -176.08
REMARK 500 11 SER A 4 76.91 -69.89
REMARK 500 11 TYR A 5 -144.90 -71.88
REMARK 500 11 PRO A 9 95.49 -68.73
REMARK 500 12 HIS A 2 92.79 -169.24
REMARK 500 12 SER A 4 77.85 -69.47
REMARK 500 12 TYR A 5 -143.33 -71.69
REMARK 500 12 LEU A 7 -159.18 -166.32
REMARK 500 13 HIS A 2 93.09 -171.93
REMARK 500 13 TYR A 5 -141.92 -70.15
REMARK 500 13 LEU A 7 -166.52 -168.23
REMARK 500 14 HIS A 2 91.04 -171.27
REMARK 500 14 TYR A 5 -143.70 -70.32
REMARK 500 14 LEU A 7 -164.28 -169.37
REMARK 500 15 HIS A 2 91.32 -172.06
REMARK 500 15 SER A 4 82.19 -69.33
REMARK 500 15 TYR A 5 -140.70 -70.94
REMARK 500 15 LEU A 7 -164.56 -170.29
REMARK 500
REMARK 500 THIS ENTRY HAS 71 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 11
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1YY2 RELATED DB: PDB
DBREF 1YY1 A 1 11 PDB 1YY1 1YY1 1 11
SEQRES 1 A 11 PCA HIS TRP SER TYR GLY LEU ARG PRO GLY NH2
MODRES 1YY1 PCA A 1 GLN PYROGLUTAMIC ACID
HET PCA A 1 14
HET NH2 A 11 3
HETNAM PCA PYROGLUTAMIC ACID
HETNAM NH2 AMINO GROUP
FORMUL 1 PCA C5 H7 N O3
FORMUL 1 NH2 H2 N
LINK C PCA A 1 N HIS A 2 1555 1555 1.33
LINK C GLY A 10 N NH2 A 11 1555 1555 1.33
SITE 1 AC1 5 HIS A 2 TRP A 3 SER A 4 TYR A 5
SITE 2 AC1 5 ARG A 8
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 - 25 20 Bytes