Header list of 1pu1.pdb file
Complete list - r 2 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-JUN-03 1PU1
TITLE SOLUTION STRUCTURE OF THE HYPOTHETICAL PROTEIN MTH677 FROM
TITLE 2 METHANOTHERMOBACTER THERMAUTOTROPHICUS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN MTH677;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS;
SOURCE 3 ORGANISM_TAXID: 145262;
SOURCE 4 GENE: MTH677;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS STRUCTURAL GENOMICS, ALPHA AND BETA PROTEIN (A+B), UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR F.J.BLANCO,A.YEE,R.CAMPOS-OLIVAS,D.DEVOS,A.VALENCIA,C.H.ARROWSMITH,
AUTHOR 2 M.RICO
REVDAT 3 02-MAR-22 1PU1 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1PU1 1 VERSN
REVDAT 1 08-JUN-04 1PU1 0
JRNL AUTH F.J.BLANCO,A.YEE,R.CAMPOS-OLIVAS,A.R.ORTIZ,D.DEVOS,
JRNL AUTH 2 A.VALENCIA,C.H.ARROWSMITH,M.RICO
JRNL TITL SOLUTION STRUCTURE OF THE HYPOTHETICAL PROTEIN MTH677 FROM
JRNL TITL 2 METHANOBACTERIUM THERMOAUTOTROPHICUM: A NOVEL {ALPHA}+{BETA}
JRNL TITL 3 FOLD
JRNL REF PROTEIN SCI. V. 13 1458 2004
JRNL REFN ISSN 0961-8368
JRNL PMID 15152082
JRNL DOI 10.1110/PS.04620504
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.1, AMBER 7.0
REMARK 3 AUTHORS : BRUKER (XWINNMR), UCSF (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NOE DERIVED DISTANCE CONSTRAINTS: 1020,
REMARK 3 HYDROGEN BOND CONSTRAINTS: 44, ANGLE CONSTRAINTS: 165
REMARK 4
REMARK 4 1PU1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUN-03.
REMARK 100 THE DEPOSITION ID IS D_1000019563.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.2MM U-15N PROTEIN, 25MM SODIUM
REMARK 210 PHOSPHATE BUFFER PH 7.0, 450MM
REMARK 210 NACL, 10MM DTT, 20UM ZNCL2, 1MM
REMARK 210 BENZAMIDINE, 90% H2O, 10% D2O;
REMARK 210 1.0MM U-15N,13C PROTEIN, 25MM
REMARK 210 SODIUM PHOSPHATE BUFFER PH 7.0,
REMARK 210 450MM NACL, 10MM DTT, 20UM ZNCL2,
REMARK 210 1MM BENZAMIDINE, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 4D-13C
REMARK 210 -SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY; HNHB
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 : NMRPIPE 2.2, NMRVIEW 4, CYANA
REMARK 210 1.0.5
REMARK 210 METHOD USED : DISTANCE GEOMETRY PLUS MOLECULAR
REMARK 210 MECHANICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 34
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 22
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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-30
REMARK 465 RES C SSSEQI
REMARK 465 GLY A -2
REMARK 465 SER A -1
REMARK 465 HIS A 0
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 HG SER A 84 OD2 ASP A 87 1.36
REMARK 500 OD1 ASP A 12 HG SER A 15 1.37
REMARK 500 OE2 GLU A 57 HH TYR A 59 1.45
REMARK 500 O PHE A 17 HG1 THR A 21 1.57
REMARK 500 OD2 ASP A 76 HH21 ARG A 80 1.60
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 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 4 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 6 ARG A 4 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 7 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 12 ARG A 80 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 12 ARG A 90 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 13 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 14 ARG A 29 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES
REMARK 500 16 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 17 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 19 ARG A 4 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 19 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 20 ARG A 80 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES
REMARK 500 21 ARG A 90 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 25 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 28 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 30 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.7 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 SER A 2 37.58 -151.43
REMARK 500 1 LEU A 3 -153.78 -114.38
REMARK 500 1 ASP A 48 -43.89 62.74
REMARK 500 1 GLU A 62 41.12 -68.50
REMARK 500 1 LEU A 63 -32.92 -160.58
REMARK 500 1 PHE A 89 -31.56 -134.79
REMARK 500 2 ASP A 48 -44.61 66.70
REMARK 500 2 GLU A 62 19.74 -67.46
REMARK 500 2 PRO A 68 44.16 -73.21
REMARK 500 2 PHE A 89 -23.73 -142.06
REMARK 500 3 ARG A 4 -156.47 -114.80
REMARK 500 3 ASP A 48 -36.94 59.97
REMARK 500 3 GLU A 62 4.43 -64.94
REMARK 500 3 ARG A 90 -36.54 -137.26
REMARK 500 4 SER A 2 35.09 -142.42
REMARK 500 4 ASP A 48 -35.75 59.54
REMARK 500 4 GLU A 62 16.61 -69.73
REMARK 500 4 PRO A 68 41.96 -73.67
REMARK 500 4 LEU A 86 9.62 -66.56
REMARK 500 4 PHE A 89 -19.40 -142.57
REMARK 500 5 ARG A 4 -169.19 -116.67
REMARK 500 5 ASP A 48 -41.68 62.60
REMARK 500 5 GLU A 62 20.30 -66.66
REMARK 500 5 ARG A 90 -41.99 -134.62
REMARK 500 6 SER A 2 62.72 -150.69
REMARK 500 6 ASP A 48 -45.43 64.73
REMARK 500 6 PRO A 68 45.76 -74.25
REMARK 500 6 ARG A 90 -20.38 -143.97
REMARK 500 7 LYS A 5 108.23 -54.69
REMARK 500 7 ASP A 48 -33.05 64.64
REMARK 500 7 GLU A 62 9.87 -66.67
REMARK 500 7 PRO A 68 49.42 -72.67
REMARK 500 8 ASP A 48 -24.75 57.97
REMARK 500 8 GLU A 62 38.76 -68.25
REMARK 500 8 LEU A 63 -27.88 -160.56
REMARK 500 8 PRO A 68 42.17 -72.68
REMARK 500 8 ARG A 90 -16.88 -143.87
REMARK 500 9 SER A 2 -60.05 -171.94
REMARK 500 9 ARG A 4 -155.74 -102.58
REMARK 500 9 GLU A 8 44.32 -62.72
REMARK 500 9 ASP A 48 -27.10 62.79
REMARK 500 9 GLU A 62 17.19 -66.99
REMARK 500 9 ARG A 90 -46.72 -140.64
REMARK 500 10 SER A 2 -178.43 56.98
REMARK 500 10 LYS A 5 105.12 -52.75
REMARK 500 10 ASP A 48 -47.44 66.14
REMARK 500 10 GLU A 62 24.79 -69.23
REMARK 500 10 PRO A 68 47.72 -74.29
REMARK 500 10 PHE A 89 -64.42 -127.96
REMARK 500 11 SER A 2 103.92 -55.27
REMARK 500
REMARK 500 THIS ENTRY HAS 137 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 TYR A 46 0.14 SIDE CHAIN
REMARK 500 2 TYR A 46 0.11 SIDE CHAIN
REMARK 500 3 TYR A 46 0.12 SIDE CHAIN
REMARK 500 4 TYR A 59 0.08 SIDE CHAIN
REMARK 500 5 ARG A 90 0.12 SIDE CHAIN
REMARK 500 6 TYR A 46 0.15 SIDE CHAIN
REMARK 500 7 ARG A 29 0.16 SIDE CHAIN
REMARK 500 8 ARG A 29 0.09 SIDE CHAIN
REMARK 500 9 ARG A 80 0.08 SIDE CHAIN
REMARK 500 9 ARG A 90 0.08 SIDE CHAIN
REMARK 500 12 TYR A 46 0.13 SIDE CHAIN
REMARK 500 12 ARG A 90 0.15 SIDE CHAIN
REMARK 500 13 TYR A 46 0.11 SIDE CHAIN
REMARK 500 13 ARG A 90 0.10 SIDE CHAIN
REMARK 500 14 TYR A 46 0.13 SIDE CHAIN
REMARK 500 15 TYR A 46 0.09 SIDE CHAIN
REMARK 500 18 TYR A 59 0.09 SIDE CHAIN
REMARK 500 20 ARG A 29 0.08 SIDE CHAIN
REMARK 500 24 ARG A 80 0.08 SIDE CHAIN
REMARK 500 26 TYR A 46 0.13 SIDE CHAIN
REMARK 500 29 TYR A 46 0.11 SIDE CHAIN
REMARK 500 29 ARG A 80 0.09 SIDE CHAIN
REMARK 500 29 ARG A 90 0.08 SIDE CHAIN
REMARK 500 30 ARG A 80 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5704 RELATED DB: BMRB
REMARK 900 1H, 13C, AND 15N ASSIGNMENT OF MTH677 PROTEIN FROM METHANOBACTERIUM
REMARK 900 THERMOAUTOTROPHICUM
DBREF 1PU1 A 1 91 UNP O26773 O26773_METTH 1 91
SEQADV 1PU1 GLY A -2 UNP O26773 CLONING ARTIFACT
SEQADV 1PU1 SER A -1 UNP O26773 CLONING ARTIFACT
SEQADV 1PU1 HIS A 0 UNP O26773 CLONING ARTIFACT
SEQRES 1 A 94 GLY SER HIS MET SER LEU ARG LYS LEU THR GLU GLY ASP
SEQRES 2 A 94 LEU ASP GLU ILE SER SER PHE LEU HIS ASN THR ILE SER
SEQRES 3 A 94 ASP PHE ILE LEU LYS ARG VAL SER ALA LYS GLU ILE VAL
SEQRES 4 A 94 ASP ILE ASP ILE THR VAL LEU VAL GLU TYR THR ASP GLU
SEQRES 5 A 94 LEU LYS VAL ASP ILE SER ALA GLU LEU TYR LEU ASP GLU
SEQRES 6 A 94 LEU SER ASP ALA ASP PRO GLY ILE VAL ASP GLU ALA VAL
SEQRES 7 A 94 ASP ALA ALA TYR ARG SER LEU GLU SER PHE LEU ASP GLY
SEQRES 8 A 94 PHE ARG GLU
HELIX 1 1 THR A 7 LYS A 28 1 22
HELIX 2 2 GLY A 69 GLU A 91 1 23
SHEET 1 A 2 ILE A 35 TYR A 46 0
SHEET 2 A 2 LEU A 50 LEU A 60 -1 O ASP A 53 N LEU A 43
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