Header list of 2hga.pdb file
Complete list - c 21 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-JUN-06 2HGA
TITLE SOLUTION NMR STRUCTURE OF CONSERVED PROTEIN MTH1368, NORTHEAST
TITLE 2 STRUCTURAL GENOMICS CONSORTIUM TARGET TT821A
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CONSERVED PROTEIN MTH1368;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 208-310;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS;
SOURCE 3 ORGANISM_TAXID: 145262;
SOURCE 4 GENE: MTH1368, MTH_1368;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 DE3 GOLD MAGIC;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: MTH1368_208_310
KEYWDS CONSERVED PROTEIN MTH1368, GFT NMR, STRUCTURAL GENOMICS, PSI, PROTEIN
KEYWDS 2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM,
KEYWDS 3 NESG, HYDROLASE, METAL-BINDING, METALLOPROTEASE, PROTEASE,
KEYWDS 4 TRANSMEMBRANE, ZINC B, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.LIU,Y.LIN,D.PARISH,Y.SHEN,D.SUKUMARAN,A.YEE,A.SEMESI,C.ARROWSMITH,
AUTHOR 2 T.SZYPERSKI,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 4 21-DEC-22 2HGA 1 SEQADV
REVDAT 3 09-MAR-22 2HGA 1 REMARK
REVDAT 2 24-FEB-09 2HGA 1 VERSN
REVDAT 1 25-JUL-06 2HGA 0
JRNL AUTH G.LIU,Y.LIN,D.PARISH,Y.SHEN,D.SUKUMARAN,A.YEE,A.SEMESI,
JRNL AUTH 2 C.ARROWSMITH,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF CONSERVED PROTEIN MTH1368,
JRNL TITL 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET TT821A
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, CNS 1.1
REMARK 3 AUTHORS : VARIAN (VNMR),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2HGA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUN-06.
REMARK 100 THE DEPOSITION ID IS D_1000038314.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : U-15N,13C; TRIS BUFFER, PH7.0,
REMARK 210 200 MM NACL2, ~10 UM ZNSO4, 0.01%
REMARK 210 NAN3, 1MM BEZAMIDINE, 1X
REMARK 210 INHIBITOR, 93% H2O, 7% D2O.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SIMULTANEOUS HETERONUCLEAR
REMARK 210 RESOLVED [1H,1H]-NOESY; 3D
REMARK 210 HNCACB; 3D CBCA(CO)NH; GFT (4,3)
REMARK 210 D HABCAB(CO)NHN; GFT (4,3)D HCCH
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.3, AUTOASSIGN 1.15.1,
REMARK 210 AUTOSTRUCTURE 2.0, CYANA 2.1
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS, TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
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 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 1-20
REMARK 465 RES C SSSEQI
REMARK 465 MET A 1
REMARK 465 GLY A 2
REMARK 465 SER A 3
REMARK 465 SER A 4
REMARK 465 HIS A 5
REMARK 465 HIS A 6
REMARK 465 HIS A 7
REMARK 465 HIS A 8
REMARK 465 HIS A 9
REMARK 465 HIS A 10
REMARK 465 SER A 11
REMARK 465 SER A 12
REMARK 465 GLY A 13
REMARK 465 ARG A 14
REMARK 465 GLU A 15
REMARK 465 ASN A 16
REMARK 465 LEU A 17
REMARK 465 TYR A 18
REMARK 465 PHE A 19
REMARK 465 GLN A 20
REMARK 465 GLY A 21
REMARK 465 HIS A 22
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: 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 25 29.18 -147.88
REMARK 500 1 ASN A 52 101.89 -56.08
REMARK 500 1 ASN A 91 88.69 66.61
REMARK 500 1 ASN A 93 -38.53 72.44
REMARK 500 1 ALA A 98 90.04 61.35
REMARK 500 1 HIS A 107 75.98 57.88
REMARK 500 2 PRO A 24 -173.62 -62.21
REMARK 500 2 ASP A 25 -1.15 -148.87
REMARK 500 2 SER A 36 168.48 69.16
REMARK 500 2 ALA A 38 -12.22 76.68
REMARK 500 2 VAL A 41 -54.05 -125.29
REMARK 500 2 ASN A 52 -152.23 61.26
REMARK 500 2 ASN A 91 85.88 59.31
REMARK 500 2 ASN A 93 58.91 -110.31
REMARK 500 2 ASN A 94 130.42 72.33
REMARK 500 2 SER A 95 177.17 65.06
REMARK 500 2 SER A 96 117.01 66.57
REMARK 500 2 ALA A 98 86.73 67.27
REMARK 500 2 HIS A 107 69.06 62.84
REMARK 500 2 ARG A 109 69.29 62.96
REMARK 500 2 ASP A 120 -60.48 -178.29
REMARK 500 2 THR A 121 86.91 51.91
REMARK 500 3 ASP A 25 -37.49 -149.26
REMARK 500 3 ALA A 98 77.00 54.63
REMARK 500 3 ALA A 115 103.59 -171.56
REMARK 500 3 LEU A 118 -73.67 -91.07
REMARK 500 4 ASP A 25 -44.46 -153.11
REMARK 500 4 PRO A 34 99.24 -66.86
REMARK 500 4 SER A 36 157.76 64.37
REMARK 500 4 THR A 56 76.26 -110.41
REMARK 500 4 ARG A 90 119.32 47.97
REMARK 500 4 SER A 95 -68.93 -158.12
REMARK 500 4 SER A 96 -58.11 -171.07
REMARK 500 4 ALA A 98 84.96 55.87
REMARK 500 5 PRO A 24 -164.47 -70.28
REMARK 500 5 ASP A 25 32.07 75.36
REMARK 500 5 ASN A 52 -152.15 66.13
REMARK 500 5 ASN A 91 159.38 176.03
REMARK 500 5 PRO A 92 -74.79 -72.69
REMARK 500 5 ASN A 93 -34.66 -138.60
REMARK 500 5 ALA A 98 73.44 53.01
REMARK 500 5 LEU A 108 -164.68 -77.09
REMARK 500 5 SER A 113 90.37 -69.00
REMARK 500 5 ALA A 115 -85.30 59.33
REMARK 500 5 SER A 116 99.30 -165.01
REMARK 500 6 PRO A 37 -170.26 -68.59
REMARK 500 6 LYS A 40 65.37 -111.24
REMARK 500 6 VAL A 41 -49.77 -137.94
REMARK 500 6 ASN A 52 78.88 54.72
REMARK 500 6 ASN A 94 -154.31 -111.70
REMARK 500
REMARK 500 THIS ENTRY HAS 182 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: TT821A RELATED DB: TARGETDB
DBREF 2HGA A 23 125 UNP O27421 O27421_METTH 208 310
SEQADV 2HGA MET A 1 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA GLY A 2 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA SER A 3 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA SER A 4 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA HIS A 5 UNP O27421 EXPRESSION TAG
SEQADV 2HGA HIS A 6 UNP O27421 EXPRESSION TAG
SEQADV 2HGA HIS A 7 UNP O27421 EXPRESSION TAG
SEQADV 2HGA HIS A 8 UNP O27421 EXPRESSION TAG
SEQADV 2HGA HIS A 9 UNP O27421 EXPRESSION TAG
SEQADV 2HGA HIS A 10 UNP O27421 EXPRESSION TAG
SEQADV 2HGA SER A 11 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA SER A 12 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA GLY A 13 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA ARG A 14 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA GLU A 15 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA ASN A 16 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA LEU A 17 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA TYR A 18 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA PHE A 19 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA GLN A 20 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA GLY A 21 UNP O27421 CLONING ARTIFACT
SEQADV 2HGA HIS A 22 UNP O27421 CLONING ARTIFACT
SEQRES 1 A 125 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 125 ARG GLU ASN LEU TYR PHE GLN GLY HIS GLN PRO ASP GLY
SEQRES 3 A 125 VAL GLN ILE ASP SER VAL VAL PRO GLY SER PRO ALA SER
SEQRES 4 A 125 LYS VAL LEU THR PRO GLY LEU VAL ILE GLU SER ILE ASN
SEQRES 5 A 125 GLY MET PRO THR SER ASN LEU THR THR TYR SER ALA ALA
SEQRES 6 A 125 LEU LYS THR ILE SER VAL GLY GLU VAL ILE ASN ILE THR
SEQRES 7 A 125 THR ASP GLN GLY THR PHE HIS LEU LYS THR GLY ARG ASN
SEQRES 8 A 125 PRO ASN ASN SER SER ARG ALA TYR MET GLY ILE ARG THR
SEQRES 9 A 125 SER ASN HIS LEU ARG VAL ARG ASP SER VAL ALA SER VAL
SEQRES 10 A 125 LEU GLY ASP THR LEU PRO PHE ALA
HELIX 1 1 SER A 36 VAL A 41 5 6
HELIX 2 2 ASN A 58 LYS A 67 1 10
SHEET 1 A 4 MET A 54 PRO A 55 0
SHEET 2 A 4 VAL A 47 ILE A 51 -1 N ILE A 51 O MET A 54
SHEET 3 A 4 VAL A 74 THR A 79 -1 O THR A 78 N SER A 50
SHEET 4 A 4 GLY A 82 LYS A 87 -1 O PHE A 84 N ILE A 77
SHEET 1 B 4 MET A 54 PRO A 55 0
SHEET 2 B 4 VAL A 47 ILE A 51 -1 N ILE A 51 O MET A 54
SHEET 3 B 4 VAL A 27 VAL A 32 -1 N VAL A 27 O ILE A 48
SHEET 4 B 4 ILE A 102 SER A 105 -1 O SER A 105 N GLN A 28
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 - c 21 2 Bytes