HEADER CELL ADHESION 11-APR-08 2K2S
TITLE STRUCTURE OF THE MIC1-GLD/MIC6-EGF COMPLEX FROM TOXOPLASMA GONDII
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MICRONEMAL PROTEIN 1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: GALECTIN-LIKE DOMAIN (UNP RESIDUES 320-455);
COMPND 5 ENGINEERED: YES;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: MICRONEMAL PROTEIN 6;
COMPND 8 CHAIN: B;
COMPND 9 FRAGMENT: EGF-LIKE DOMAIN (UNP RESIDUES 87-147);
COMPND 10 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII;
SOURCE 3 ORGANISM_TAXID: 5811;
SOURCE 4 GENE: MIC1;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET30;
SOURCE 9 MOL_ID: 2;
SOURCE 10 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII;
SOURCE 11 ORGANISM_TAXID: 5811;
SOURCE 12 GENE: MIC6;
SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 14 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 15 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 16 EXPRESSION_SYSTEM_VECTOR: PET32
KEYWDS MICRONEME PROTEIN COMPLEX, CELL ADHESION, CYTOPLASMIC VESICLE,
KEYWDS 2 LECTIN, VIRULENCE, EGF-LIKE DOMAIN, MEMBRANE, TRANSMEMBRANE
EXPDTA SOLUTION NMR
AUTHOR S.MATTHEWS
REVDAT 2 27-JUL-11 2K2S 1 REMARK
REVDAT 1 24-FEB-09 2K2S 0
JRNL AUTH K.SAWMYNADEN,S.SAOUROS,N.FRIEDRICH,J.MARCHANT,P.SIMPSON,
JRNL AUTH 2 B.BLEIJLEVENS,M.J.BLACKMAN,D.SOLDATI-FAVRE,S.MATTHEWS
JRNL TITL STRUCTURAL INSIGHTS INTO MICRONEME PROTEIN ASSEMBLY REVEAL A
JRNL TITL 2 NEW MODE OF EGF DOMAIN RECOGNITION
JRNL REF EMBO REP. V. 9 1149 2008
JRNL REFN ISSN 1469-221X
JRNL PMID 18818666
JRNL DOI 10.1038/EMBOR.2008.179
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,
REMARK 3 JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2K2S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-APR-08.
REMARK 100 THE RCSB ID CODE IS RCSB100603.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.8
REMARK 210 IONIC STRENGTH : 0.075
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5 MM [U-13C; U-15N] MIC1, 0.5
REMARK 210 MM MIC6, 90% H2O/10% D2O; 0.5 MM
REMARK 210 [U-13C; U-15N] MIC6, 0.5 MM MIC1,
REMARK 210 90% H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D 1H-15N NOESY; 3D 1H-13C
REMARK 210 NOESY; (12C, 14N)H-NOESY-13C-HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ARIA 2.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST 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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 RES C SSSEQI
REMARK 465 MET B 1
REMARK 465 ALA B 2
REMARK 465 ASN B 3
REMARK 465 PHE B 4
REMARK 465 VAL B 5
REMARK 465 GLN B 6
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 HD13 LEU A 38 HH TYR A 99 1.37
REMARK 500 HB VAL A 135 H ALA B 13 1.38
REMARK 500 H GLU A 130 HA ASP B 47 1.39
REMARK 500 HB3 PRO A 132 HG21 THR B 49 1.39
REMARK 500 HE1 HIS A 36 HG21 VAL A 83 1.41
REMARK 500 HB THR A 72 HB VAL A 84 1.46
REMARK 500 HG11 VAL A 84 HB ILE B 44 1.46
REMARK 500 HA THR A 88 HD12 LEU A 94 1.46
REMARK 500 HG21 THR A 51 HG13 VAL A 101 1.52
REMARK 500 HB2 PHE A 46 HG13 VAL A 59 1.55
REMARK 500 HB1 ALA A 98 HG21 ILE B 44 1.56
REMARK 500 HA GLU A 3 HG21 THR A 122 1.56
REMARK 500 O SER A 96 H CYS B 38 1.57
REMARK 500 HZ3 LYS A 78 OD1 ASP A 103 1.58
REMARK 500 HG23 ILE A 4 HB THR A 9 1.59
REMARK 500 H GLU A 102 O SER B 32 1.59
REMARK 500 HE21 GLN A 50 HB2 SER A 55 1.59
REMARK 500 O THR A 2 H LEU A 123 1.59
REMARK 500 HG12 VAL A 100 HG21 VAL B 52 1.60
REMARK 500 O LYS B 28 H ILE B 35 1.60
REMARK 500 HB3 ALA A 93 HG3 GLN B 40 1.60
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 LYS A 27 71.32 -170.96
REMARK 500 SER A 34 -71.53 -173.87
REMARK 500 CYS A 35 106.39 -161.35
REMARK 500 HIS A 36 136.67 -175.03
REMARK 500 SER A 53 -75.46 -74.24
REMARK 500 GLU A 64 79.99 59.86
REMARK 500 HIS A 77 -63.35 -159.69
REMARK 500 LYS A 78 -50.31 176.58
REMARK 500 ASN A 91 40.18 -92.73
REMARK 500 SER A 109 86.17 63.83
REMARK 500 SER A 131 97.70 82.51
REMARK 500 THR A 133 114.41 -175.29
REMARK 500 GLU B 9 -63.61 -131.10
REMARK 500 ALA B 13 -78.31 -46.27
REMARK 500 ASN B 17 71.28 79.12
REMARK 500 PRO B 18 -61.24 -91.19
REMARK 500 CYS B 19 31.52 -86.75
REMARK 500 PRO B 21 -172.25 -68.80
REMARK 500 THR B 30 -166.48 -115.70
REMARK 500 GLN B 58 -49.23 -138.00
REMARK 500 GLU B 59 113.57 164.25
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 15692 RELATED DB: BMRB
REMARK 900 ASSIGNMENTS
REMARK 900 RELATED ID: 2K2T RELATED DB: PDB
DBREF 2K2S A 1 136 UNP O00834 MIC1_TOXGO 320 455
DBREF 2K2S B 1 61 UNP Q9XYH7 MIC6_TOXGO 87 147
SEQRES 1 A 136 LYS THR GLU ILE HIS GLY ASP SER THR LYS ALA THR LEU
SEQRES 2 A 136 GLU GLU GLY GLN GLN LEU THR LEU THR PHE ILE SER THR
SEQRES 3 A 136 LYS LEU ASP VAL ALA VAL GLY SER CYS HIS SER LEU VAL
SEQRES 4 A 136 ALA ASN PHE LEU ASP GLY PHE LEU LYS PHE GLN THR GLY
SEQRES 5 A 136 SER ASN SER ALA PHE ASP VAL VAL GLU VAL GLU GLU PRO
SEQRES 6 A 136 ALA GLY PRO ALA VAL LEU THR ILE GLY LEU GLY HIS LYS
SEQRES 7 A 136 GLY ARG LEU ALA VAL VAL LEU ASP TYR THR ARG LEU ASN
SEQRES 8 A 136 ALA ALA LEU GLY SER ALA ALA TYR VAL VAL GLU ASP SER
SEQRES 9 A 136 GLY CYS SER SER SER GLU GLU VAL SER PHE GLN GLY VAL
SEQRES 10 A 136 GLY SER GLY ALA THR LEU VAL VAL THR THR LEU GLY GLU
SEQRES 11 A 136 SER PRO THR ALA VAL SER
SEQRES 1 B 61 MET ALA ASN PHE VAL GLN LEU SER GLU THR PRO ALA ALA
SEQRES 2 B 61 CYS SER SER ASN PRO CYS GLY PRO GLU ALA ALA GLY THR
SEQRES 3 B 61 CYS LYS GLU THR ASN SER GLY TYR ILE CYS ARG CYS ASN
SEQRES 4 B 61 GLN GLY TYR ARG ILE SER LEU ASP GLY THR GLY ASN VAL
SEQRES 5 B 61 THR CYS ILE VAL ARG GLN GLU SER GLY
HELIX 1 1 ALA B 12 ASN B 17 1 6
SHEET 1 A 8 THR A 2 GLU A 3 0
SHEET 2 A 8 THR A 122 THR A 127 -1 O LEU A 123 N THR A 2
SHEET 3 A 8 GLN A 17 ILE A 24 -1 N THR A 20 O VAL A 124
SHEET 4 A 8 PRO A 65 LEU A 75 -1 O ALA A 69 N PHE A 23
SHEET 5 A 8 LEU A 81 ARG A 89 -1 O VAL A 84 N THR A 72
SHEET 6 A 8 ALA A 93 VAL A 101 -1 O ALA A 97 N LEU A 85
SHEET 7 A 8 GLY B 33 ARG B 37 -1 O CYS B 36 N ALA A 98
SHEET 8 A 8 THR B 26 GLU B 29 -1 N LYS B 28 O ILE B 35
SHEET 1 B 6 SER A 8 THR A 12 0
SHEET 2 B 6 GLU A 111 GLN A 115 -1 O VAL A 112 N ALA A 11
SHEET 3 B 6 LEU A 28 GLY A 33 -1 N GLY A 33 O GLU A 111
SHEET 4 B 6 HIS A 36 ASN A 41 -1 O ALA A 40 N LEU A 28
SHEET 5 B 6 PHE A 46 GLN A 50 -1 O GLN A 50 N SER A 37
SHEET 6 B 6 ASP A 58 GLU A 61 -1 O ASP A 58 N PHE A 49
SHEET 1 C 2 TYR B 42 LEU B 46 0
SHEET 2 C 2 VAL B 52 VAL B 56 -1 O THR B 53 N SER B 45
SSBOND 1 CYS A 35 CYS A 106 1555 1555 2.04
SSBOND 2 CYS B 14 CYS B 27 1555 1555 2.03
SSBOND 3 CYS B 19 CYS B 36 1555 1555 2.03
SSBOND 4 CYS B 38 CYS B 54 1555 1555 2.02
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
(ATOM LINES ARE NOT SHOWN.)
END
