HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-JAN-13 2M47
TITLE SOLUTION NMR STRUCTURE OF THE POLYKETIDE_CYC-LIKE PROTEIN CGL2372 FROM
TITLE 2 CORYNEBACTERIUM GLUTAMICUM, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM
TITLE 3 TARGET CGR160
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN CGL2373;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM;
SOURCE 3 ORGANISM_TAXID: 196627;
SOURCE 4 STRAIN: ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025;
SOURCE 5 GENE: CG2606, CGL2373;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PMGK;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: CGR160-21.8
KEYWDS STRUCTURAL GENOMICS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG),
KEYWDS 2 PSI-BIOLOGY, PROTEIN STRUCTURE INITIATIVE, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR Y.YANG,T.A.RAMELOT,D.LEE,C.CICCOSANTI,A.SAPIN,H.JANJUA,R.NAIR,B.ROST,
AUTHOR 2 T.B.ACTON,R.XIAO,J.K.EVERETT,G.T.MONTELIONE,M.A.KENNEDY,NORTHEAST
AUTHOR 3 STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 2 14-JUN-23 2M47 1 REMARK SEQADV
REVDAT 1 13-FEB-13 2M47 0
JRNL AUTH Y.YANG,T.A.RAMELOT,D.LEE,C.CICCOSANTI,A.SAPIN,H.JANJUA,
JRNL AUTH 2 R.NAIR,B.ROST,T.B.ACTON,R.XIAO,J.K.EVERETT,G.T.MONTELIONE,
JRNL AUTH 3 M.A.KENNEDY
JRNL TITL SOLUTION NMR STRUCTURE OF THE POLYKETIDE_CYC-LIKE PROTEIN
JRNL TITL 2 CGL2372 FROM CORYNEBACTERIUM GLUTAMICUM, NORTHEAST
JRNL TITL 3 STRUCTURAL GENOMICS CONSORTIUM TARGET CGR160.
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS, CYANA 3.0, AUTOSTRUCTURE 2.1
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3 (CNS), GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),
REMARK 3 HUANG, TEJERO, POWERS AND MONTELIONE
REMARK 3 (AUTOSTRUCTURE)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2M47 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-FEB-13.
REMARK 100 THE DEPOSITION ID IS D_1000103187.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.76 MM [U-100% 13C; U-100% 15N]
REMARK 210 CGR160.003, 0.02 % NAN3, 10 MM
REMARK 210 DTT, 5 MM CACL2, 100 MM NACL, 1
REMARK 210 X PROTEINASE INHIBITORS, 20 MM
REMARK 210 MES PH 6.5, 10 % D2O, 50 UM DSS,
REMARK 210 90% H2O/10% D2O; 0.83 MM [U-5%
REMARK 210 13C; U-100% 15N] CGR160.0035,
REMARK 210 0.02 % NAN3, 10 MM DTT, 5 MM
REMARK 210 CACL2, 100 MM NACL, 1 X
REMARK 210 PROTEINASE INHIBITORS, 20 MM MES
REMARK 210 PH 6.5, 10 % D2O, 50 UM DSS, 90%
REMARK 210 H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 2D 1H-13C HSQC;
REMARK 210 3D HNCO; 3D CBCA(CO)NH; 3D
REMARK 210 HNCACB; 3D 1H-13C AROM NOESY; 3D
REMARK 210 1H-13C NOESY ALIPHATIC; 3D HN(CO)
REMARK 210 CA; 3D HCCH-TOCSY; 2D 1H-13C
REMARK 210 HSQC ALIPHATIC; 3D 1H-15N NOESY;
REMARK 210 4D CC-NOESY; 2D 1H-15N HSQC-
REMARK 210 HISTIDINE; 2D 1H-15N HSQC NH2
REMARK 210 ONLY; 3D HBHA(CO)NH; 3D HCCH-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 850 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS, CYANA 3.0, AUTOSTRUCTURE
REMARK 210 2.1, AUTOASSIGN 2.1, NMRPIPE,
REMARK 210 XEASY, TOPSPIN, VNMRJ, PINE,
REMARK 210 SPARKY, TALOS+, PSVS
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
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 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 PRO A 2 101.24 -58.91
REMARK 500 1 LYS A 3 -58.66 -131.56
REMARK 500 1 SER A 4 99.93 -163.45
REMARK 500 1 ILE A 27 -49.59 -145.47
REMARK 500 1 THR A 30 99.53 -53.08
REMARK 500 1 SER A 34 92.92 65.67
REMARK 500 1 PRO A 35 -81.22 -90.45
REMARK 500 1 GLU A 46 -70.01 -107.53
REMARK 500 1 GLU A 62 -61.44 -95.79
REMARK 500 1 ARG A 78 -46.62 -135.39
REMARK 500 1 THR A 85 164.79 73.29
REMARK 500 1 ASP A 86 87.83 -56.75
REMARK 500 1 ASN A 88 -68.46 -90.85
REMARK 500 1 PRO A 112 -8.16 -59.38
REMARK 500 1 PHE A 122 -50.39 -121.91
REMARK 500 1 GLU A 157 -56.70 -150.73
REMARK 500 1 HIS A 158 -39.89 71.49
REMARK 500 1 HIS A 160 -65.29 67.39
REMARK 500 1 HIS A 161 92.71 -63.82
REMARK 500 1 HIS A 162 71.89 -161.63
REMARK 500 2 SER A 4 99.70 -176.54
REMARK 500 2 ARG A 29 164.42 64.90
REMARK 500 2 GLU A 32 -82.93 62.58
REMARK 500 2 LYS A 39 113.44 -163.68
REMARK 500 2 PRO A 48 80.07 -69.02
REMARK 500 2 PRO A 76 88.36 -53.81
REMARK 500 2 ASN A 77 -1.93 65.83
REMARK 500 2 THR A 85 159.66 69.74
REMARK 500 2 ASP A 86 88.92 -60.10
REMARK 500 2 ASN A 88 -77.96 -95.02
REMARK 500 2 PRO A 112 0.76 -59.73
REMARK 500 2 PHE A 122 51.57 -103.65
REMARK 500 2 HIS A 158 68.05 60.06
REMARK 500 3 LEU A 5 67.92 -106.10
REMARK 500 3 SER A 25 86.31 -152.65
REMARK 500 3 THR A 28 84.36 -68.72
REMARK 500 3 TRP A 33 -38.43 72.63
REMARK 500 3 PRO A 48 89.98 -54.50
REMARK 500 3 PRO A 61 4.45 -67.76
REMARK 500 3 ASN A 77 69.06 -158.46
REMARK 500 3 ARG A 78 -49.95 -169.31
REMARK 500 3 THR A 85 162.79 70.86
REMARK 500 3 ASN A 88 -75.09 -140.45
REMARK 500 3 GLU A 157 -75.15 -98.23
REMARK 500 3 HIS A 158 -179.91 64.30
REMARK 500 3 HIS A 161 -62.24 57.75
REMARK 500 4 SER A 4 -54.00 -143.08
REMARK 500 4 GLU A 32 31.30 -148.88
REMARK 500 4 VAL A 50 90.46 -68.77
REMARK 500 4 ASN A 77 23.66 -140.83
REMARK 500
REMARK 500 THIS ENTRY HAS 252 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 18989 RELATED DB: BMRB
REMARK 900 RELATED ID: NESG-CGR160 RELATED DB: TARGETTRACK
DBREF 2M47 A 1 155 UNP Q8NN40 Q8NN40_CORGL 1 155
SEQADV 2M47 LEU A 156 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 GLU A 157 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 158 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 159 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 160 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 161 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 162 UNP Q8NN40 EXPRESSION TAG
SEQADV 2M47 HIS A 163 UNP Q8NN40 EXPRESSION TAG
SEQRES 1 A 163 MET PRO LYS SER LEU THR PHE GLU ASP SER ILE ASN ILE
SEQRES 2 A 163 ALA ALA PRO ILE ASN GLN VAL TYR ALA LEU VAL SER ASP
SEQRES 3 A 163 ILE THR ARG THR GLY GLU TRP SER PRO VAL CYS GLU LYS
SEQRES 4 A 163 CYS TRP TRP ASP GLU ASP GLU GLY PRO VAL VAL GLY ALA
SEQRES 5 A 163 HIS PHE THR GLY ARG ASN VAL THR PRO GLU ARG THR TRP
SEQRES 6 A 163 GLU THR ARG SER GLU VAL ILE VAL ALA GLU PRO ASN ARG
SEQRES 7 A 163 CYS PHE GLY TRP SER VAL THR ASP GLY ASN VAL LYS TRP
SEQRES 8 A 163 ILE TYR SER MET GLU PRO LEU GLU GLU GLY THR VAL LEU
SEQRES 9 A 163 THR GLU SER TRP GLU PHE THR PRO LYS GLY GLN ARG PHE
SEQRES 10 A 163 PHE HIS ASP LYS PHE GLY ASP LYS SER ILE GLU GLU ILE
SEQRES 11 A 163 GLU LYS ARG ARG LEU ALA ALA ILE THR GLY ILE PRO GLU
SEQRES 12 A 163 THR LEU VAL ALA ILE GLN ARG ILE LEU GLU VAL GLU LEU
SEQRES 13 A 163 GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 PRO A 16 SER A 25 1 10
HELIX 2 2 TRP A 42 GLU A 46 5 5
HELIX 3 3 THR A 111 ASP A 120 1 10
HELIX 4 4 SER A 126 GLU A 157 1 32
SHEET 1 A 7 LEU A 5 ILE A 13 0
SHEET 2 A 7 GLY A 101 PHE A 110 -1 O TRP A 108 N PHE A 7
SHEET 3 A 7 VAL A 89 LEU A 98 -1 N SER A 94 O THR A 105
SHEET 4 A 7 CYS A 79 VAL A 84 -1 N TRP A 82 O TRP A 91
SHEET 5 A 7 THR A 64 GLU A 75 -1 N GLU A 70 O SER A 83
SHEET 6 A 7 HIS A 53 VAL A 59 -1 N ASN A 58 O TRP A 65
SHEET 7 A 7 CYS A 37 TRP A 41 -1 N LYS A 39 O ARG A 57
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
(ATOM LINES ARE NOT SHOWN.)
END
