Header list of 1nzs.pdb file
Complete list - 23 20 Bytes
HEADER SIGNALING PROTEIN 19-FEB-03 1NZS
TITLE NMR STRUCTURES OF PHOSPHORYLATED CARBOXY TERMINUS OF BOVINE RHODOPSIN
TITLE 2 IN ARRESTIN-BOUND STATE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 19-MER PEPTIDE FRAGMENT OF RHODOPSIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: C-TERMINAL DOMAIN, RESIDUES 330-348;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES;
COMPND 7 OTHER_DETAILS: ALL SER AND THR PHOSPHORYLATED
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN BOS TAURUS. IN A
SOURCE 4 SYNTHETIC PEPTIDE, ALL SERINES AND THREONINES ARE PHOSPHORYLATED.
KEYWDS RHODOPSIN, GPCR, ARRESTIN, PHOSPHORYLATION, HELIX-LOOP, BALL-AND-
KEYWDS 2 CHAIN, BOUND CONFORMATION, SIGNAL TERMINATION, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 16
MDLTYP MINIMIZED AVERAGE
AUTHOR O.G.KISSELEV,J.H.MCDOWELL,P.A.HARGRAVE
REVDAT 4 23-FEB-22 1NZS 1 REMARK SEQADV LINK
REVDAT 3 24-FEB-09 1NZS 1 VERSN
REVDAT 2 22-JUN-04 1NZS 1 JRNL
REVDAT 1 02-MAR-04 1NZS 0
JRNL AUTH O.G.KISSELEV,J.H.MCDOWELL,P.A.HARGRAVE
JRNL TITL THE ARRESTIN-BOUND CONFORMATION AND DYNAMICS OF THE
JRNL TITL 2 PHOSPHORYLATED CARBOXY-TERMINAL REGION OF RHODOPSIN.
JRNL REF FEBS LETT. V. 564 307 2004
JRNL REFN ISSN 0014-5793
JRNL PMID 15111114
JRNL DOI 10.1016/S0014-5793(04)00226-1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 5.2, TINKER 3.9
REMARK 3 AUTHORS : VARIAN. (VNMR), PONDER, J.W. (TINKER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 EXPERIMENTAL DATA ARE FOR THE 7-PHOSPHO-RH(330-348) BOUND TO
REMARK 3 ARRESTIN.
REMARK 3 CALCULATIONS AND STRUCTURES SUBMITTED ARE WITHOUT PHOSPHATE GROUPS.
REMARK 4
REMARK 4 1NZS COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-FEB-03.
REMARK 100 THE DEPOSITION ID IS D_1000018396.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 277
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 0.1M PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.16 MM OF PURIFIED ARRESTIN,
REMARK 210 1.77 MM OF 7PP, 7-PHOSPHO-RH(330-
REMARK 210 348) OR UNPHOSPHORYLATED RH(330-
REMARK 210 348) IN SODIUM PHOSPHATE BUFFER,
REMARK 210 0.1 M, PH 6.5 AND 10% D2O IN A
REMARK 210 TOTAL VOLUME OF 0.6 ML
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 5.2, TINKER 3.9
REMARK 210 METHOD USED : DISTANCE GEOMETRY, CONSTRAINED
REMARK 210 MOLECULAR DYNAMICS, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 16
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-16
REMARK 470 RES CSSEQI ATOMS
REMARK 470 SEP A 334 P O1P O2P O3P
REMARK 470 TPO A 335 P O1P O2P O3P
REMARK 470 TPO A 336 P O1P O2P O3P
REMARK 470 SEP A 338 P O1P O2P O3P
REMARK 470 TPO A 340 P O1P O2P O3P
REMARK 470 TPO A 342 P O1P O2P O3P
REMARK 470 SEP A 343 P O1P O2P O3P
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 1 ASP A 330 CG ASP A 330 OD1 -0.147
REMARK 500 1 ASP A 330 CG ASP A 330 OD2 -0.160
REMARK 500 1 ASP A 331 CG ASP A 331 OD1 -0.545
REMARK 500 1 ASP A 331 CG ASP A 331 OD2 -0.574
REMARK 500 1 GLU A 332 CD GLU A 332 OE1 -0.110
REMARK 500 1 GLU A 332 CD GLU A 332 OE2 -0.112
REMARK 500 1 SEP A 338 C LYS A 339 N -0.153
REMARK 500 1 LYS A 339 CE LYS A 339 NZ -0.206
REMARK 500 1 GLU A 341 CD GLU A 341 OE1 -0.075
REMARK 500 1 GLU A 341 CD GLU A 341 OE2 -0.079
REMARK 500 1 GLN A 344 CG GLN A 344 CD -0.239
REMARK 500 1 GLN A 344 CD GLN A 344 OE1 -0.238
REMARK 500 1 GLN A 344 CD GLN A 344 NE2 -0.249
REMARK 500 1 VAL A 345 CB VAL A 345 CG1 -0.333
REMARK 500 1 VAL A 345 CB VAL A 345 CG2 -0.327
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 ASP A 331 OD1 - CG - OD2 ANGL. DEV. = -49.6 DEGREES
REMARK 500 1 ASP A 331 CB - CG - OD1 ANGL. DEV. = 25.3 DEGREES
REMARK 500 1 ASP A 331 CB - CG - OD2 ANGL. DEV. = 24.4 DEGREES
REMARK 500 1 VAL A 345 CG1 - CB - CG2 ANGL. DEV. = -15.9 DEGREES
REMARK 500 1 VAL A 345 CA - CB - CG1 ANGL. DEV. = 11.3 DEGREES
REMARK 500 1 VAL A 345 CA - CB - CG2 ANGL. DEV. = 9.3 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 SEP A 338 43.92 -84.68
REMARK 500 1 TPO A 340 -164.45 -121.36
REMARK 500 2 ASP A 331 -79.61 -85.28
REMARK 500 2 VAL A 337 -75.09 -67.73
REMARK 500 2 TPO A 340 -145.32 -115.18
REMARK 500 3 ASP A 331 -71.43 -91.04
REMARK 500 3 TPO A 340 -148.51 -126.27
REMARK 500 4 ASP A 331 -70.08 -95.13
REMARK 500 4 SEP A 334 -87.33 -64.47
REMARK 500 4 TPO A 335 -164.21 -168.60
REMARK 500 4 LYS A 339 106.35 -167.07
REMARK 500 5 SEP A 334 -78.13 -70.77
REMARK 500 5 VAL A 337 -88.41 -80.06
REMARK 500 5 TPO A 340 -144.61 -117.99
REMARK 500 6 VAL A 337 -71.34 -67.68
REMARK 500 6 TPO A 340 -167.83 -108.12
REMARK 500 7 TPO A 335 135.98 -175.63
REMARK 500 7 VAL A 337 -78.46 -71.72
REMARK 500 7 SEP A 338 45.46 -77.98
REMARK 500 8 TPO A 335 136.29 -173.51
REMARK 500 8 SEP A 338 37.06 -95.70
REMARK 500 9 VAL A 337 -71.50 -69.89
REMARK 500 9 TPO A 340 -169.83 -123.59
REMARK 500 10 TPO A 335 137.83 -176.69
REMARK 500 10 LYS A 339 95.90 -65.18
REMARK 500 11 ASP A 331 -74.42 -104.59
REMARK 500 11 SEP A 334 -87.44 -20.20
REMARK 500 11 TPO A 335 168.20 173.63
REMARK 500 11 VAL A 337 -70.66 -66.76
REMARK 500 12 VAL A 337 -70.26 -69.55
REMARK 500 12 SEP A 338 26.95 -76.18
REMARK 500 12 TPO A 340 -165.22 -121.83
REMARK 500 13 TPO A 340 -164.67 -120.47
REMARK 500 14 SEP A 334 -80.94 -53.35
REMARK 500 14 VAL A 337 -74.55 -72.96
REMARK 500 14 SEP A 338 38.09 -76.63
REMARK 500 14 TPO A 340 -148.95 -124.92
REMARK 500 15 SEP A 334 -85.38 -62.32
REMARK 500 15 VAL A 337 -88.66 -114.77
REMARK 500 15 SEP A 338 79.73 -110.92
REMARK 500 15 TPO A 340 -147.50 -118.39
REMARK 500 16 SEP A 334 -77.98 -49.05
REMARK 500 16 VAL A 337 -73.90 -68.56
REMARK 500 16 LYS A 339 106.42 -57.21
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1NZS A 330 348 UNP P02699 OPSD_BOVIN 330 348
SEQADV 1NZS SEP A 334 UNP P02699 SER 334 MODIFIED RESIDUE
SEQADV 1NZS TPO A 335 UNP P02699 THR 335 MODIFIED RESIDUE
SEQADV 1NZS TPO A 336 UNP P02699 THR 336 MODIFIED RESIDUE
SEQADV 1NZS SEP A 338 UNP P02699 SER 338 MODIFIED RESIDUE
SEQADV 1NZS TPO A 340 UNP P02699 THR 340 MODIFIED RESIDUE
SEQADV 1NZS TPO A 342 UNP P02699 THR 342 MODIFIED RESIDUE
SEQADV 1NZS SEP A 343 UNP P02699 SER 343 MODIFIED RESIDUE
SEQRES 1 A 19 ASP ASP GLU ALA SEP TPO TPO VAL SEP LYS TPO GLU TPO
SEQRES 2 A 19 SEP GLN VAL ALA PRO ALA
MODRES 1NZS SEP A 334 SER PHOSPHOSERINE
MODRES 1NZS TPO A 335 THR PHOSPHOTHREONINE
MODRES 1NZS TPO A 336 THR PHOSPHOTHREONINE
MODRES 1NZS SEP A 338 SER PHOSPHOSERINE
MODRES 1NZS TPO A 340 THR PHOSPHOTHREONINE
MODRES 1NZS TPO A 342 THR PHOSPHOTHREONINE
MODRES 1NZS SEP A 343 SER PHOSPHOSERINE
HET SEP A 334 7
HET TPO A 335 8
HET TPO A 336 8
HET SEP A 338 7
HET TPO A 340 8
HET TPO A 342 8
HET SEP A 343 7
HETNAM SEP PHOSPHOSERINE
HETNAM TPO PHOSPHOTHREONINE
HETSYN SEP PHOSPHONOSERINE
HETSYN TPO PHOSPHONOTHREONINE
FORMUL 1 SEP 3(C3 H8 N O6 P)
FORMUL 1 TPO 4(C4 H10 N O6 P)
HELIX 1 1 TPO A 340 ALA A 346 1 7
LINK C ALA A 333 N SEP A 334 1555 1555 1.29
LINK C SEP A 334 N TPO A 335 1555 1555 1.29
LINK C TPO A 335 N TPO A 336 1555 1555 1.27
LINK O TPO A 336 N VAL A 337 1555 1555 1.99
LINK C TPO A 336 N VAL A 337 1555 1555 1.24
LINK C VAL A 337 N SEP A 338 1555 1555 1.23
LINK O SEP A 338 N LYS A 339 1555 1555 1.90
LINK C SEP A 338 N LYS A 339 1555 1555 1.18
LINK C LYS A 339 N TPO A 340 1555 1555 1.30
LINK C TPO A 340 N GLU A 341 1555 1555 1.33
LINK C GLU A 341 N TPO A 342 1555 1555 1.33
LINK C TPO A 342 N SEP A 343 1555 1555 1.33
LINK C SEP A 343 N GLN A 344 1555 1555 1.32
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