Header list of 1f8p.pdb file
Complete list - 23 20 Bytes
HEADER NEUROPEPTIDE 03-JUL-00 1F8P
TITLE PORCINE NEUROPEPTIDE Y BOUND TO DPC MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NEUROPEPTIDE Y (PNPY);
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: OCCURS IN NERVOUS SYSTEM OF PIGS
KEYWDS HELIX, NEUROPEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 17
AUTHOR R.BADER,A.G.BECK-SICKINGER,O.ZERBE
REVDAT 3 23-FEB-22 1F8P 1 REMARK LINK
REVDAT 2 24-FEB-09 1F8P 1 VERSN
REVDAT 1 03-JAN-01 1F8P 0
JRNL AUTH R.BADER,A.BETTIO,A.G.BECK-SICKINGER,O.ZERBE
JRNL TITL STRUCTURE AND DYNAMICS OF MICELLE-BOUND NEUROPEPTIDE Y:
JRNL TITL 2 COMPARISON WITH UNLIGATED NPY AND IMPLICATIONS FOR RECEPTOR
JRNL TITL 3 SELECTION.
JRNL REF J.MOL.BIOL. V. 305 307 2001
JRNL REFN ISSN 0022-2836
JRNL PMID 11124908
JRNL DOI 10.1006/JMBI.2000.4264
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.1, AMBER 4.1
REMARK 3 AUTHORS : BRUKER (XWINNMR), KOLLMAN (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 344 NOE-BASED DISTANCE RESTRAINTS 145
REMARK 3 DIHEDRAL ANGLE CONSTRAINTS
REMARK 4
REMARK 4 1F8P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JUL-00.
REMARK 100 THE DEPOSITION ID IS D_1000011380.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 3MM PNPY, 300MM D-38 DPC; 3MM
REMARK 210 PNPY, 300MM D-38 DPC
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; E-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY 1.3.13, DYANA 1.5
REMARK 210 METHOD USED : SIMMULATED ANNEALING IN TORSION
REMARK 210 ANGLE SPACE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 17
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY,TARGET
REMARK 210 FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: 75 MS NOESY
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: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 15 GLU A 10 CD GLU A 10 OE2 -0.074
REMARK 500
REMARK 500 REMARK: NULL
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 7 ASP A 16 CB - CG - OD2 ANGL. DEV. = -5.8 DEGREES
REMARK 500 12 ASP A 6 CB - CG - OD2 ANGL. DEV. = -7.6 DEGREES
REMARK 500 13 TYR A 36 CB - CG - CD2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 15 ASP A 16 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES
REMARK 500 16 TYR A 21 CB - CG - CD1 ANGL. DEV. = -3.8 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 ASP A 11 94.06 -177.00
REMARK 500 1 ALA A 12 156.09 -49.35
REMARK 500 1 TYR A 27 -74.07 -67.73
REMARK 500 2 SER A 3 -56.81 -155.29
REMARK 500 2 LYS A 4 65.54 -173.70
REMARK 500 2 ASP A 6 -64.10 -141.19
REMARK 500 2 ASN A 7 146.86 -176.79
REMARK 500 2 GLU A 10 -155.44 -121.77
REMARK 500 2 ASP A 11 54.37 -96.81
REMARK 500 2 ALA A 12 60.67 64.64
REMARK 500 2 ALA A 14 -60.05 80.03
REMARK 500 2 TYR A 27 -72.61 -63.42
REMARK 500 2 ARG A 35 -75.77 -66.66
REMARK 500 3 SER A 3 125.82 -173.60
REMARK 500 3 ASP A 6 -62.77 -123.70
REMARK 500 3 ASN A 7 95.41 178.14
REMARK 500 3 ASP A 11 79.01 -173.42
REMARK 500 3 ALA A 14 -51.57 73.30
REMARK 500 3 TYR A 27 -74.07 -66.06
REMARK 500 3 ARG A 35 -76.68 -51.88
REMARK 500 4 LYS A 4 -58.24 171.78
REMARK 500 4 ASP A 11 -50.53 80.59
REMARK 500 4 ALA A 14 -49.78 77.49
REMARK 500 4 TYR A 27 -72.18 -58.80
REMARK 500 5 ASP A 6 174.87 68.02
REMARK 500 5 ASN A 7 85.43 59.99
REMARK 500 5 ASP A 11 89.97 -170.50
REMARK 500 5 ALA A 14 -58.07 77.01
REMARK 500 5 TYR A 27 -70.00 -62.81
REMARK 500 5 ARG A 35 -73.65 -90.82
REMARK 500 6 SER A 3 78.34 61.68
REMARK 500 6 GLU A 10 144.34 -174.79
REMARK 500 6 ASP A 11 87.20 61.92
REMARK 500 6 PRO A 13 -167.90 -75.73
REMARK 500 6 ALA A 14 -63.74 75.35
REMARK 500 6 TYR A 27 -73.78 -60.49
REMARK 500 7 LYS A 4 90.05 -37.40
REMARK 500 7 ASP A 6 102.99 -179.30
REMARK 500 7 ASN A 7 130.29 73.45
REMARK 500 7 GLU A 10 77.73 42.89
REMARK 500 7 ASP A 11 83.66 60.60
REMARK 500 7 ALA A 14 -61.40 74.26
REMARK 500 7 TYR A 27 -72.73 -60.97
REMARK 500 7 ARG A 35 -85.09 -115.33
REMARK 500 8 PRO A 2 -77.11 -82.13
REMARK 500 8 SER A 3 -48.46 -173.19
REMARK 500 8 LYS A 4 79.39 -170.78
REMARK 500 8 PRO A 5 82.36 -68.89
REMARK 500 8 ASP A 6 65.50 -175.16
REMARK 500 8 PRO A 8 -166.64 -69.44
REMARK 500
REMARK 500 THIS ENTRY HAS 114 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 2 TYR A 20 0.12 SIDE CHAIN
REMARK 500 2 TYR A 21 0.13 SIDE CHAIN
REMARK 500 4 TYR A 1 0.11 SIDE CHAIN
REMARK 500 5 TYR A 1 0.11 SIDE CHAIN
REMARK 500 5 TYR A 27 0.06 SIDE CHAIN
REMARK 500 5 TYR A 36 0.09 SIDE CHAIN
REMARK 500 8 TYR A 1 0.11 SIDE CHAIN
REMARK 500 8 TYR A 20 0.10 SIDE CHAIN
REMARK 500 9 TYR A 27 0.09 SIDE CHAIN
REMARK 500 10 TYR A 20 0.10 SIDE CHAIN
REMARK 500 10 TYR A 21 0.08 SIDE CHAIN
REMARK 500 10 TYR A 27 0.15 SIDE CHAIN
REMARK 500 11 TYR A 1 0.08 SIDE CHAIN
REMARK 500 11 TYR A 20 0.07 SIDE CHAIN
REMARK 500 12 TYR A 21 0.07 SIDE CHAIN
REMARK 500 12 TYR A 27 0.09 SIDE CHAIN
REMARK 500 13 TYR A 21 0.08 SIDE CHAIN
REMARK 500 13 TYR A 27 0.14 SIDE CHAIN
REMARK 500 13 TYR A 36 0.08 SIDE CHAIN
REMARK 500 14 TYR A 21 0.08 SIDE CHAIN
REMARK 500 14 TYR A 36 0.09 SIDE CHAIN
REMARK 500 16 TYR A 20 0.07 SIDE CHAIN
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 37
DBREF 1F8P A 1 36 UNP P01304 NEUY_PIG 1 36
SEQRES 1 A 37 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU ASP ALA PRO
SEQRES 2 A 37 ALA GLU ASP LEU ALA ARG TYR TYR SER ALA LEU ARG HIS
SEQRES 3 A 37 TYR ILE ASN LEU ILE THR ARG GLN ARG TYR NH2
HET NH2 A 37 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
HELIX 1 1 ASP A 16 TYR A 36 1 21
LINK C TYR A 36 N NH2 A 37 1555 1555 1.32
SITE 1 AC1 1 TYR A 36
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