Header list of 1n2y.pdb file
Complete list - 23 20 Bytes
HEADER SIGNALING PROTEIN 24-OCT-02 1N2Y
TITLE SOLUTION STRUCTURE OF SS-CYCLIZED CATESTATIN FRAGMENT FROM
TITLE 2 CHROMOGRANIN A
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CATESTATIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. SOLID PHASE
SOURCE 4 SYNTHESIS AND FACILE CYCLIZATION OF TERMINAL CYSTEINES BY OXIDATION
SOURCE 5 WAS PERFORMED. THE SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN BOS
SOURCE 6 TAURUS (COW).
KEYWDS CATESTATIN CHOROMOGRANIN A, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR N.E.PREECE,M.NGUYEN,M.MAHATA,S.K.MAHATA,N.R.MAHAPATRA,I.TSIGELNY,
AUTHOR 2 D.T.O'CONNOR
REVDAT 4 23-FEB-22 1N2Y 1 REMARK
REVDAT 3 24-FEB-09 1N2Y 1 VERSN
REVDAT 2 06-APR-04 1N2Y 1 JRNL
REVDAT 1 13-NOV-02 1N2Y 0
SPRSDE 13-NOV-02 1N2Y 1KRK
JRNL AUTH N.E.PREECE,M.NGUYEN,M.MAHATA,S.K.MAHATA,N.R.MAHAPATRA,
JRNL AUTH 2 I.TSIGELNY,D.T.O'CONNOR
JRNL TITL CONFORMATIONAL PREFERENCES AND ACTIVITIES OF PEPTIDES FROM
JRNL TITL 2 THE CATECHOLAMINE RELEASE-INHIBITORY (CATESTATIN) REGION OF
JRNL TITL 3 CHROMOGRANIN A
JRNL REF REGUL.PEPT. V. 118 75 2004
JRNL REFN ISSN 0167-0115
JRNL PMID 14759560
JRNL DOI 10.1016/J.REGPEP.2003.10.035
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1N2Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-OCT-02.
REMARK 100 THE DEPOSITION ID IS D_1000017452.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : 10 MM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 4MG SS-CYCLIZED CATESTATIN 15
REMARK 210 -MER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; P-COSY;
REMARK 210 BASHD-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR, FELIX, DISCOVER, X-PLOR
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS,
REMARK 210 CHEMICAL SHIFT REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
REMARK 210 CONFORMERS, SELECTION CRITERIA : DOMINANT CLUSTER AND OUTLIERS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 8
REMARK 210
REMARK 210 REMARK: DMSO-D6
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 N CYS A 1 HA3 GLY A 11 1.24
REMARK 500 H CYS A 1 HA3 GLY A 11 1.33
REMARK 500 H PHE A 2 O ARG A 10 1.36
REMARK 500 N CYS A 1 CA GLY A 11 2.15
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 1 GLY A 6 N - CA - C ANGL. DEV. = -18.9 DEGREES
REMARK 500 2 GLY A 6 N - CA - C ANGL. DEV. = -16.7 DEGREES
REMARK 500 2 PRO A 12 C - N - CA ANGL. DEV. = 9.4 DEGREES
REMARK 500 2 PRO A 12 C - N - CD ANGL. DEV. = -31.8 DEGREES
REMARK 500 3 GLY A 6 N - CA - C ANGL. DEV. = -18.2 DEGREES
REMARK 500 3 GLY A 8 N - CA - C ANGL. DEV. = -16.1 DEGREES
REMARK 500 4 ARG A 3 N - CA - C ANGL. DEV. = -16.9 DEGREES
REMARK 500 6 ARG A 3 N - CA - C ANGL. DEV. = -19.3 DEGREES
REMARK 500 6 PRO A 12 C - N - CD ANGL. DEV. = -21.6 DEGREES
REMARK 500 7 TYR A 7 CA - CB - CG ANGL. DEV. = -11.7 DEGREES
REMARK 500 7 GLY A 8 N - CA - C ANGL. DEV. = -17.0 DEGREES
REMARK 500 8 ARG A 3 N - CA - C ANGL. DEV. = -18.1 DEGREES
REMARK 500 8 ARG A 5 N - CA - CB ANGL. DEV. = -11.3 DEGREES
REMARK 500 9 ARG A 10 N - CA - CB ANGL. DEV. = -13.4 DEGREES
REMARK 500 9 PRO A 12 C - N - CD ANGL. DEV. = -27.5 DEGREES
REMARK 500 10 ARG A 3 N - CA - C ANGL. DEV. = -18.4 DEGREES
REMARK 500 10 ALA A 4 N - CA - C ANGL. DEV. = -19.7 DEGREES
REMARK 500 10 GLY A 8 N - CA - C ANGL. DEV. = -19.0 DEGREES
REMARK 500 11 GLY A 13 N - CA - C ANGL. DEV. = -15.1 DEGREES
REMARK 500 12 ALA A 4 N - CA - CB ANGL. DEV. = -10.9 DEGREES
REMARK 500 12 GLY A 6 N - CA - C ANGL. DEV. = -19.1 DEGREES
REMARK 500 12 TYR A 7 CA - C - N ANGL. DEV. = -12.7 DEGREES
REMARK 500 12 GLY A 8 N - CA - C ANGL. DEV. = -16.1 DEGREES
REMARK 500 12 PRO A 12 CA - N - CD ANGL. DEV. = -10.7 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 PHE A 2 -86.92 -127.46
REMARK 500 1 TYR A 7 154.13 -38.93
REMARK 500 1 PRO A 12 -76.12 35.96
REMARK 500 2 ARG A 3 -67.89 -105.40
REMARK 500 2 ARG A 5 -22.66 -162.84
REMARK 500 2 ARG A 10 177.52 -42.91
REMARK 500 2 PRO A 12 173.68 -27.27
REMARK 500 3 ARG A 3 -68.09 -122.14
REMARK 500 3 TYR A 7 87.09 -44.24
REMARK 500 3 ARG A 10 85.23 -28.95
REMARK 500 3 PRO A 12 -81.20 -41.43
REMARK 500 3 LEU A 14 75.88 -109.24
REMARK 500 4 PHE A 2 -67.56 -95.00
REMARK 500 4 ALA A 4 71.94 -23.23
REMARK 500 4 ARG A 10 81.58 -41.93
REMARK 500 4 PRO A 12 -111.60 -76.18
REMARK 500 4 LEU A 14 -73.33 -121.10
REMARK 500 5 PHE A 2 -69.67 -126.18
REMARK 500 5 ARG A 3 -63.19 -121.62
REMARK 500 5 ARG A 5 44.00 -81.96
REMARK 500 5 TYR A 7 -59.91 -124.36
REMARK 500 5 PHE A 9 -32.08 -37.26
REMARK 500 5 PRO A 12 -140.32 -60.53
REMARK 500 5 LEU A 14 -124.57 -116.03
REMARK 500 6 PHE A 2 -77.05 -81.47
REMARK 500 6 ARG A 3 -104.95 -69.10
REMARK 500 6 ARG A 5 -44.91 -169.57
REMARK 500 6 TYR A 7 -70.90 -119.71
REMARK 500 6 PHE A 9 70.37 -19.51
REMARK 500 6 ARG A 10 -116.15 -131.96
REMARK 500 6 PRO A 12 -108.70 51.04
REMARK 500 6 LEU A 14 -166.93 -54.55
REMARK 500 7 ARG A 3 -75.61 -106.17
REMARK 500 7 ARG A 5 -9.54 -161.19
REMARK 500 7 PHE A 9 42.76 -23.85
REMARK 500 7 PRO A 12 -87.62 37.38
REMARK 500 7 LEU A 14 59.11 -99.92
REMARK 500 8 PHE A 2 -66.65 -128.42
REMARK 500 8 ALA A 4 71.91 -16.80
REMARK 500 8 ARG A 10 82.28 -43.01
REMARK 500 8 PRO A 12 -138.82 -65.18
REMARK 500 8 LEU A 14 -152.42 -116.49
REMARK 500 9 PHE A 2 -83.41 -124.58
REMARK 500 9 ARG A 3 -74.88 -107.62
REMARK 500 9 ALA A 4 38.72 -142.40
REMARK 500 9 ARG A 5 5.11 -152.69
REMARK 500 9 ARG A 10 -179.33 -38.92
REMARK 500 9 PRO A 12 -74.26 -90.59
REMARK 500 10 PHE A 2 -77.72 -65.88
REMARK 500 10 ARG A 3 -79.86 -84.10
REMARK 500
REMARK 500 THIS ENTRY HAS 67 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 1 ARG A 3 0.30 SIDE CHAIN
REMARK 500 1 ARG A 5 0.28 SIDE CHAIN
REMARK 500 1 ARG A 10 0.26 SIDE CHAIN
REMARK 500 2 ARG A 3 0.21 SIDE CHAIN
REMARK 500 2 ARG A 5 0.30 SIDE CHAIN
REMARK 500 2 ARG A 10 0.31 SIDE CHAIN
REMARK 500 3 ARG A 3 0.31 SIDE CHAIN
REMARK 500 3 ARG A 5 0.32 SIDE CHAIN
REMARK 500 3 ARG A 10 0.31 SIDE CHAIN
REMARK 500 4 ARG A 3 0.19 SIDE CHAIN
REMARK 500 4 ARG A 5 0.28 SIDE CHAIN
REMARK 500 4 ARG A 10 0.30 SIDE CHAIN
REMARK 500 5 ARG A 3 0.30 SIDE CHAIN
REMARK 500 5 ARG A 5 0.25 SIDE CHAIN
REMARK 500 5 ARG A 10 0.27 SIDE CHAIN
REMARK 500 6 ARG A 3 0.15 SIDE CHAIN
REMARK 500 6 ARG A 5 0.32 SIDE CHAIN
REMARK 500 6 ARG A 10 0.25 SIDE CHAIN
REMARK 500 7 ARG A 3 0.29 SIDE CHAIN
REMARK 500 7 ARG A 5 0.27 SIDE CHAIN
REMARK 500 7 ARG A 10 0.27 SIDE CHAIN
REMARK 500 8 ARG A 3 0.33 SIDE CHAIN
REMARK 500 8 ARG A 5 0.31 SIDE CHAIN
REMARK 500 8 ARG A 10 0.22 SIDE CHAIN
REMARK 500 9 ARG A 3 0.31 SIDE CHAIN
REMARK 500 9 ARG A 5 0.23 SIDE CHAIN
REMARK 500 9 ARG A 10 0.32 SIDE CHAIN
REMARK 500 10 ARG A 3 0.31 SIDE CHAIN
REMARK 500 10 ARG A 5 0.32 SIDE CHAIN
REMARK 500 10 ARG A 10 0.31 SIDE CHAIN
REMARK 500 11 ARG A 3 0.32 SIDE CHAIN
REMARK 500 11 ARG A 5 0.22 SIDE CHAIN
REMARK 500 11 ARG A 10 0.31 SIDE CHAIN
REMARK 500 12 ARG A 3 0.29 SIDE CHAIN
REMARK 500 12 ARG A 5 0.24 SIDE CHAIN
REMARK 500 12 ARG A 10 0.31 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE TERMINAL CYSTEINES ARE NON-NATIVE BUT WERE
REMARK 999 INCLUDED TO FACILITATE THE SYNTHESIS OF THE
REMARK 999 CYCLIC PEPTIDE.
DBREF 1N2Y A 2 14 UNP P05059 CMGA_BOVIN 368 380
SEQADV 1N2Y CYS A 1 UNP P05059 SEE REMARK 999
SEQADV 1N2Y CYS A 15 UNP P05059 SEE REMARK 999
SEQRES 1 A 15 CYS PHE ARG ALA ARG GLY TYR GLY PHE ARG GLY PRO GLY
SEQRES 2 A 15 LEU CYS
SSBOND 1 CYS A 1 CYS A 15 1555 1555 2.04
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