Header list of 1zza.pdb file
Complete list - r 2 2 Bytes
HEADER MEMBRANE PROTEIN 13-JUN-05 1ZZA
TITLE SOLUTION NMR STRUCTURE OF THE MEMBRANE PROTEIN STANNIN
CAVEAT 1ZZA CHIRALITY ERROR AT ARG39 MODEL 6
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: STANNIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: AG8_1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: SNN;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMAL-C2X
KEYWDS HELIX, MEMBRANE PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 25
MDLTYP MINIMIZED AVERAGE
AUTHOR B.A.BUCK-KOEHNTOP,A.MASCIONI,J.J.BUFFY,G.VEGLIA
REVDAT 3 02-MAR-22 1ZZA 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1ZZA 1 VERSN
REVDAT 1 20-DEC-05 1ZZA 0
JRNL AUTH B.A.BUCK-KOEHNTOP,A.MASCIONI,J.J.BUFFY,G.VEGLIA
JRNL TITL STRUCTURE, DYNAMICS, AND MEMBRANE TOPOLOGY OF STANNIN: A
JRNL TITL 2 MEDIATOR OF NEURONAL CELL APOPTOSIS INDUCED BY TRIMETHYLTIN
JRNL TITL 3 CHLORIDE.
JRNL REF J.MOL.BIOL. V. 354 652 2005
JRNL REFN ISSN 0022-2836
JRNL PMID 16246365
JRNL DOI 10.1016/J.JMB.2005.09.038
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, X-PLOR 2.11
REMARK 3 AUTHORS : VARIAN (VNMR), SCHWIETERS, KUSZEWSKI, TJANDRA AND
REMARK 3 CLORE (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES BASED ON 468 NOE DISTANCE
REMARK 3 CONSTRAINTS, 70 DISTANCE RESTRAINTS FROM HYDROGEN BONDS
REMARK 4
REMARK 4 1ZZA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JUN-05.
REMARK 100 THE DEPOSITION ID IS D_1000033296.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 333
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : 120 MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5-0.7 MM STANNIN U-15N OR U
REMARK 210 -15N/13C; 20 MM PHOSPHATE BUFFER;
REMARK 210 600 MM D25-SODIUM DODECYL
REMARK 210 SULFATE; 90% H2O; 10% D2O; 0.02%
REMARK 210 SODIUM AZIDE; 0.7 MM DTT
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 97.027.12.56, SPARKY
REMARK 210 3.111, X-PLOR 2.11
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 22
REMARK 210
REMARK 210 REMARK: BACKBONE ASSIGNMENTS WERE MADE USING 3D-TROSY BASED HNCA,
REMARK 210 HN(CO)CA, HNCACB, CBCA(CO)NH AND HNCO EXPERIMENTS.
REMARK 210 SIDE CHAINS AND NOES WERE ASSIGNED WITH
REMARK 210 3D [1H, 15N]-TOCSY-HSQC AND 3D [1H,15N]-NOESY-HSQC
REMARK 210 EXPERIMENTS
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 OE1 GLN A 66 HZ3 LYS A 70 1.33
REMARK 500 OD2 ASP A 55 HZ2 LYS A 70 1.38
REMARK 500 HZ3 LYS A 59 OE1 GLU A 60 1.40
REMARK 500 O GLU A 50 HH TYR A 67 1.42
REMARK 500 O THR A 12 HG1 THR A 16 1.44
REMARK 500 O VAL A 53 HG1 THR A 58 1.45
REMARK 500 OE2 GLU A 75 HZ1 LYS A 79 1.45
REMARK 500 HG SER A 2 O ILE A 5 1.48
REMARK 500 O ALA A 78 HG1 THR A 82 1.50
REMARK 500 HH12 ARG A 42 OE2 GLU A 50 1.52
REMARK 500 O LYS A 70 H VAL A 74 1.52
REMARK 500 HH11 ARG A 42 OE2 GLU A 47 1.53
REMARK 500 O MET A 6 HG SER A 9 1.55
REMARK 500 O GLN A 45 HG SER A 46 1.57
REMARK 500 OE2 GLU A 49 H ILE A 52 1.57
REMARK 500 OE1 GLU A 75 HH12 ARG A 76 1.57
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 SER A 4 -60.60 67.88
REMARK 500 1 ILE A 5 -153.69 -82.53
REMARK 500 1 PRO A 10 43.17 -74.34
REMARK 500 1 ARG A 42 -139.62 -158.29
REMARK 500 1 SER A 44 -163.02 61.39
REMARK 500 1 SER A 46 -42.11 175.70
REMARK 500 1 ASP A 48 -148.02 -102.74
REMARK 500 1 SER A 51 -40.72 -174.80
REMARK 500 1 ASP A 55 109.76 -168.23
REMARK 500 1 GLU A 60 163.28 60.22
REMARK 500 2 ILE A 5 -156.37 -96.07
REMARK 500 2 TYR A 37 -39.44 -177.65
REMARK 500 2 LEU A 38 -57.20 -127.63
REMARK 500 2 ARG A 39 95.87 68.07
REMARK 500 2 LEU A 40 84.96 -60.47
REMARK 500 2 ARG A 42 -125.42 -155.53
REMARK 500 2 SER A 44 79.58 62.20
REMARK 500 2 GLN A 45 32.08 -96.37
REMARK 500 2 GLU A 50 92.68 61.59
REMARK 500 2 SER A 51 -74.65 -106.01
REMARK 500 2 ASP A 55 -64.20 67.07
REMARK 500 2 THR A 58 124.93 72.22
REMARK 500 2 MET A 81 -60.80 -95.36
REMARK 500 2 THR A 82 104.46 -177.69
REMARK 500 3 MET A 6 -154.10 60.10
REMARK 500 3 TRP A 35 58.25 -153.90
REMARK 500 3 ARG A 39 72.61 45.44
REMARK 500 3 ARG A 42 -76.77 -60.32
REMARK 500 3 SER A 44 -67.59 64.42
REMARK 500 3 GLN A 45 -89.13 -99.39
REMARK 500 3 SER A 46 50.29 178.46
REMARK 500 3 GLU A 47 -164.14 -111.95
REMARK 500 3 GLU A 50 -110.49 -95.09
REMARK 500 3 SER A 51 -39.64 -162.03
REMARK 500 3 VAL A 53 -47.67 -134.01
REMARK 500 3 THR A 58 58.39 -68.59
REMARK 500 3 PHE A 62 164.08 171.28
REMARK 500 3 ASN A 84 29.45 41.51
REMARK 500 3 PRO A 86 -108.84 -80.72
REMARK 500 3 GLU A 87 -57.76 65.14
REMARK 500 4 SER A 2 47.64 -78.30
REMARK 500 4 SER A 4 -65.55 -129.47
REMARK 500 4 MET A 6 71.05 -102.20
REMARK 500 4 TRP A 35 40.08 -165.23
REMARK 500 4 CYS A 36 -64.46 62.38
REMARK 500 4 TYR A 37 -66.92 -153.64
REMARK 500 4 LEU A 38 -62.54 -136.65
REMARK 500 4 ARG A 39 54.42 171.73
REMARK 500 4 GLN A 41 38.31 -96.89
REMARK 500 4 SER A 46 45.72 -170.67
REMARK 500
REMARK 500 THIS ENTRY HAS 356 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 39 0.32 SIDE CHAIN
REMARK 500 1 ARG A 42 0.29 SIDE CHAIN
REMARK 500 1 ARG A 76 0.31 SIDE CHAIN
REMARK 500 2 ARG A 39 0.30 SIDE CHAIN
REMARK 500 2 ARG A 42 0.31 SIDE CHAIN
REMARK 500 2 ARG A 76 0.30 SIDE CHAIN
REMARK 500 3 ARG A 39 0.31 SIDE CHAIN
REMARK 500 3 ARG A 42 0.30 SIDE CHAIN
REMARK 500 3 ARG A 76 0.31 SIDE CHAIN
REMARK 500 4 ARG A 39 0.32 SIDE CHAIN
REMARK 500 4 ARG A 42 0.28 SIDE CHAIN
REMARK 500 4 ARG A 76 0.32 SIDE CHAIN
REMARK 500 5 ARG A 39 0.32 SIDE CHAIN
REMARK 500 5 ARG A 42 0.31 SIDE CHAIN
REMARK 500 5 ARG A 76 0.31 SIDE CHAIN
REMARK 500 6 ARG A 39 0.31 SIDE CHAIN
REMARK 500 6 ARG A 42 0.31 SIDE CHAIN
REMARK 500 6 ARG A 76 0.29 SIDE CHAIN
REMARK 500 7 ARG A 39 0.31 SIDE CHAIN
REMARK 500 7 ARG A 42 0.31 SIDE CHAIN
REMARK 500 7 ARG A 76 0.31 SIDE CHAIN
REMARK 500 8 ARG A 39 0.31 SIDE CHAIN
REMARK 500 8 ARG A 42 0.29 SIDE CHAIN
REMARK 500 8 ARG A 76 0.12 SIDE CHAIN
REMARK 500 9 ARG A 39 0.30 SIDE CHAIN
REMARK 500 9 ARG A 42 0.28 SIDE CHAIN
REMARK 500 9 ARG A 76 0.30 SIDE CHAIN
REMARK 500 10 ARG A 39 0.32 SIDE CHAIN
REMARK 500 10 ARG A 42 0.31 SIDE CHAIN
REMARK 500 10 ARG A 76 0.31 SIDE CHAIN
REMARK 500 11 ARG A 39 0.31 SIDE CHAIN
REMARK 500 11 ARG A 42 0.30 SIDE CHAIN
REMARK 500 11 ARG A 76 0.31 SIDE CHAIN
REMARK 500 12 ARG A 39 0.27 SIDE CHAIN
REMARK 500 12 ARG A 42 0.26 SIDE CHAIN
REMARK 500 12 ARG A 76 0.21 SIDE CHAIN
REMARK 500 13 ARG A 39 0.32 SIDE CHAIN
REMARK 500 13 ARG A 42 0.29 SIDE CHAIN
REMARK 500 13 ARG A 76 0.31 SIDE CHAIN
REMARK 500 14 ARG A 39 0.30 SIDE CHAIN
REMARK 500 14 ARG A 42 0.31 SIDE CHAIN
REMARK 500 14 ARG A 76 0.27 SIDE CHAIN
REMARK 500 15 ARG A 39 0.32 SIDE CHAIN
REMARK 500 15 ARG A 42 0.29 SIDE CHAIN
REMARK 500 15 ARG A 76 0.31 SIDE CHAIN
REMARK 500 16 ARG A 39 0.30 SIDE CHAIN
REMARK 500 16 ARG A 42 0.31 SIDE CHAIN
REMARK 500 16 ARG A 76 0.31 SIDE CHAIN
REMARK 500 17 ARG A 39 0.30 SIDE CHAIN
REMARK 500 17 ARG A 42 0.30 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 75 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1ZZA A 3 90 UNP O75324 SNN_HUMAN 1 88
SEQADV 1ZZA GLY A 1 UNP O75324 CLONING ARTIFACT
SEQADV 1ZZA SER A 2 UNP O75324 CLONING ARTIFACT
SEQRES 1 A 90 GLY SER MET SER ILE MET ASP HIS SER PRO THR THR GLY
SEQRES 2 A 90 VAL VAL THR VAL ILE VAL ILE LEU ILE ALA ILE ALA ALA
SEQRES 3 A 90 LEU GLY ALA LEU ILE LEU GLY CYS TRP CYS TYR LEU ARG
SEQRES 4 A 90 LEU GLN ARG ILE SER GLN SER GLU ASP GLU GLU SER ILE
SEQRES 5 A 90 VAL GLY ASP GLY GLU THR LYS GLU PRO PHE LEU LEU VAL
SEQRES 6 A 90 GLN TYR SER ALA LYS GLY PRO CYS VAL GLU ARG LYS ALA
SEQRES 7 A 90 LYS LEU MET THR PRO ASN GLY PRO GLU VAL HIS GLY
HELIX 1 1 PRO A 10 CYS A 36 1 27
HELIX 2 2 PRO A 61 THR A 82 1 22
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 - r 2 2 Bytes