HEADER CHAPERONE 08-JUL-19 6PPT
TITLE STRUCTURAL BASIS FOR CLIENT RECOGNITION AND ACTIVITY OF HSP40
TITLE 2 CHAPERONES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALKALINE PHOSPHATASE,CHAPERONE PROTEIN DNAJ 2 FUSION;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: APASE;
COMPND 5 EC: 3.1.3.1;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI (STRAIN K12), THERMUS
SOURCE 3 THERMOPHILUS (STRAIN HB8 / ATCC 27634 / DSM 579);
SOURCE 4 ORGANISM_TAXID: 83333, 300852;
SOURCE 5 STRAIN: K12, HB8 / ATCC 27634 / DSM 579;
SOURCE 6 GENE: PHOA, B0383, JW0374, DNAJ2, TTHA1489;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)
KEYWDS CLIENT RECOGNITION, CHAPERONE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR Y.JIANG,P.ROSSI,C.G.KALODIMOS
REVDAT 3 01-JAN-20 6PPT 1 REMARK
REVDAT 2 23-OCT-19 6PPT 1 JRNL
REVDAT 1 18-SEP-19 6PPT 0
JRNL AUTH Y.JIANG,P.ROSSI,C.G.KALODIMOS
JRNL TITL STRUCTURAL BASIS FOR CLIENT RECOGNITION AND ACTIVITY OF
JRNL TITL 2 HSP40 CHAPERONES.
JRNL REF SCIENCE V. 365 1313 2019
JRNL REFN ESSN 1095-9203
JRNL PMID 31604242
JRNL DOI 10.1126/SCIENCE.AAX1280
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MD
REMARK 4
REMARK 4 6PPT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JUL-19.
REMARK 100 THE DEPOSITION ID IS D_1000242860.
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 : 120
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1 MM [U-13C; U-15N] PHOA-CBD1,
REMARK 210 20 MM POTASSIUM PHOSPHATE, 75 MM
REMARK 210 POTASSIUM CHLORIDE, 0.04 %
REMARK 210 SODIUM AZIDE, 90% H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-13C HSQC; 2D 1H-15N HSQC;
REMARK 210 3D HNCACB; 3D 1H-15N NOESY; 3D
REMARK 210 1H-13C NOESY; 3D HBHA(CO)NH; 3D
REMARK 210 CCH-TOCSY; 3D HNCO; 3D CCH-NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE NEO
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CYANA, PINE, SPARKY, TALOS,
REMARK 210 NMRPIPE, TOPSPIN 4.0
REMARK 210 METHOD USED : MOLECULAR 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 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 LEU A 101 71.97 49.35
REMARK 500 1 SER A 106 19.85 59.03
REMARK 500 1 ASN A 169 -53.96 -154.79
REMARK 500 2 LEU A 101 86.58 50.80
REMARK 500 2 PRO A 103 -170.35 -67.92
REMARK 500 2 SER A 109 -172.79 68.17
REMARK 500 2 SER A 115 70.09 63.61
REMARK 500 3 SER A 109 -68.47 72.45
REMARK 500 3 SER A 115 93.81 67.07
REMARK 500 4 LEU A 101 80.51 57.43
REMARK 500 4 SER A 109 94.37 -69.22
REMARK 500 4 GLU A 155 127.26 -38.53
REMARK 500 5 LEU A 101 70.45 57.36
REMARK 500 6 LEU A 99 -133.77 -113.67
REMARK 500 6 ALA A 100 -43.47 -158.49
REMARK 500 6 SER A 112 61.02 -169.41
REMARK 500 6 SER A 115 24.93 -158.65
REMARK 500 7 SER A 112 35.26 -158.77
REMARK 500 7 PRO A 182 35.66 -76.41
REMARK 500 8 LEU A 101 75.08 57.09
REMARK 500 8 SER A 106 -27.89 -141.39
REMARK 500 8 SER A 112 53.05 -93.51
REMARK 500 8 PRO A 182 5.40 -69.40
REMARK 500 9 LEU A 101 84.71 55.46
REMARK 500 9 PRO A 182 31.56 -77.16
REMARK 500 10 THR A 96 145.91 71.30
REMARK 500 10 LEU A 104 -169.72 -122.88
REMARK 500 10 SER A 112 178.98 64.25
REMARK 500 11 ALA A 98 -162.93 -123.15
REMARK 500 11 LEU A 101 78.05 53.68
REMARK 500 11 PRO A 103 -173.48 -68.47
REMARK 500 11 GLU A 155 122.06 -39.86
REMARK 500 12 ALA A 98 -162.87 -113.18
REMARK 500 12 LEU A 101 73.77 60.59
REMARK 500 12 LEU A 104 19.93 -154.18
REMARK 500 12 SER A 106 84.69 62.45
REMARK 500 12 SER A 115 -10.81 72.21
REMARK 500 13 LEU A 101 82.36 57.72
REMARK 500 14 LEU A 101 75.77 54.04
REMARK 500 15 LEU A 104 -73.13 50.94
REMARK 500 15 GLU A 155 123.28 -37.56
REMARK 500 15 PRO A 182 44.43 -85.90
REMARK 500 16 LEU A 99 -103.81 -90.08
REMARK 500 16 ALA A 100 -56.26 177.48
REMARK 500 16 LEU A 101 78.55 53.21
REMARK 500 16 PRO A 103 172.36 -59.04
REMARK 500 16 SER A 109 -25.67 -152.30
REMARK 500 17 LEU A 104 83.64 -63.53
REMARK 500 18 ALA A 98 -167.62 -122.81
REMARK 500 18 LEU A 101 73.49 60.19
REMARK 500
REMARK 500 THIS ENTRY HAS 58 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 30627 RELATED DB: BMRB
REMARK 900 STRUCTURAL BASIS FOR CLIENT RECOGNITION AND ACTIVITY OF HSP40
REMARK 900 CHAPERONES
DBREF 6PPT A 95 104 UNP P00634 PPB_ECOLI 4 13
DBREF 6PPT A 116 183 UNP Q56237 DNAJ2_THET8 116 183
SEQADV 6PPT MET A 94 UNP P00634 INITIATING METHIONINE
SEQADV 6PPT GLY A 105 UNP P00634 LINKER
SEQADV 6PPT SER A 106 UNP P00634 LINKER
SEQADV 6PPT GLY A 107 UNP P00634 LINKER
SEQADV 6PPT GLY A 108 UNP P00634 LINKER
SEQADV 6PPT SER A 109 UNP P00634 LINKER
SEQADV 6PPT GLY A 110 UNP P00634 LINKER
SEQADV 6PPT GLY A 111 UNP P00634 LINKER
SEQADV 6PPT SER A 112 UNP P00634 LINKER
SEQADV 6PPT GLY A 113 UNP P00634 LINKER
SEQADV 6PPT GLY A 114 UNP P00634 LINKER
SEQADV 6PPT SER A 115 UNP P00634 LINKER
SEQRES 1 A 90 MET SER THR ILE ALA LEU ALA LEU LEU PRO LEU GLY SER
SEQRES 2 A 90 GLY GLY SER GLY GLY SER GLY GLY SER GLY ARG ASP LEU
SEQRES 3 A 90 ARG ALA GLU LEU PRO LEU THR LEU GLU GLU ALA PHE HIS
SEQRES 4 A 90 GLY GLY GLU ARG VAL VAL GLU VAL ALA GLY ARG ARG VAL
SEQRES 5 A 90 SER VAL ARG ILE PRO PRO GLY VAL ARG GLU GLY SER VAL
SEQRES 6 A 90 ILE ARG VAL PRO GLY MET GLY GLY GLN GLY ASN PRO PRO
SEQRES 7 A 90 GLY ASP LEU LEU LEU VAL VAL ARG LEU LEU PRO HIS
HELIX 1 AA1 THR A 126 GLY A 133 1 8
SHEET 1 AA1 3 LEU A 119 PRO A 124 0
SHEET 2 AA1 3 ASP A 173 ARG A 179 1 O LEU A 175 N ALA A 121
SHEET 3 AA1 3 VAL A 158 PRO A 162 -1 N ILE A 159 O LEU A 176
SHEET 1 AA2 2 GLU A 135 VAL A 140 0
SHEET 2 AA2 2 ARG A 143 ARG A 148 -1 O ARG A 143 N VAL A 140
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
