HEADER PROTEIN BINDING 31-JUL-15 5AAZ
TITLE TBK1 RECRUITMENT TO CYTOSOL-INVADING SALMONELLA INDUCES
TITLE 2 ANTI-BACTERIAL AUTOPHAGY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OPTINEURIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDES 548-577;
COMPND 5 SYNONYM: E3-14.7K-INTERACTING PROTEIN, FIP-2, HUNTINGTIN YEAST
COMPND 6 PARTNER L, HUNTINGTIN-INTERACTING PROTEIN 7, HIP-7,
COMPND 7 HUNTINGTIN-INTERACTING PROTEIN L, NEMO-RELATED PROTEIN, OPTIC
COMPND 8 NEUROPATHY-INDUCING PROTEIN, TRANSCRIPTION FACTOR IIIA-INTERACTING
COMPND 9 PROTEIN, TFIIIA-INTP;
COMPND 10 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VARIANT: C41;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: HLTV PLASMID
KEYWDS PROTEIN BINDING
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR T.L.THURSTON,M.D.ALLEN,B.RAVENHILL,M.KARPIYEVITCH,S.BLOOR,A.KAUL,
AUTHOR 2 S.MATTHEWS,D.KOMANDER,D.HOLDEN,M.BYCROFT,F.RANDOW
REVDAT 2 31-AUG-16 5AAZ 1 JRNL
REVDAT 1 13-JUL-16 5AAZ 0
JRNL AUTH T.L.THURSTON,K.B.BOYLE,M.ALLEN,B.J.RAVENHILL,M.KARPIYEVICH,
JRNL AUTH 2 S.BLOOR,A.KAUL,J.NOAD,A.FOEGLEIN,S.A.MATTHEWS,D.KOMANDER,
JRNL AUTH 3 M.BYCROFT,F.RANDOW
JRNL TITL RECRUITMENT OF TBK1 TO CYTOSOL-INVADING SALMONELLA INDUCES
JRNL TITL 2 WIPI2-DEPENDENT ANTIBACTERIAL AUTOPHAGY.
JRNL REF EMBO J. V. 35 1779 2016
JRNL REFN ISSN 0261-4189
JRNL PMID 27370208
JRNL DOI 10.15252/EMBJ.201694491
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-
REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,
REMARK 3 : RICE,SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 5AAZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-AUG-15.
REMARK 100 THE PDBE ID CODE IS EBI-64556.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293.0
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 150 MM
REMARK 210 PRESSURE : 1.0 ATM
REMARK 210 SAMPLE CONTENTS : 95% WATER/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; DQF-COSY;
REMARK 210 HSQC; HNCACB; CBCACONH;
REMARK 210 HNCO; HNCACO; HNHB
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ANSIG, CNS
REMARK 210 METHOD USED : CNS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NO VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NONE
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PQS
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 GLY A 489
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 CYS A 501 -48.32 -136.73
REMARK 500 2 ARG A 491 165.10 59.94
REMARK 500 3 ASN A 492 -44.78 -156.93
REMARK 500 3 CYS A 501 -48.09 -131.14
REMARK 500 4 ASN A 492 -168.47 -102.74
REMARK 500 6 ASN A 492 -77.58 -58.83
REMARK 500 7 ASN A 492 -72.41 65.21
REMARK 500 8 CYS A 501 -49.77 -132.07
REMARK 500 9 CYS A 501 -51.01 -132.38
REMARK 500 13 ARG A 491 144.27 63.12
REMARK 500 15 ASN A 492 -178.84 -60.92
REMARK 500 16 CYS A 501 -45.35 -131.23
REMARK 500 18 ARG A 491 168.17 60.75
REMARK 500 19 ASN A 492 -39.75 -176.97
REMARK 500 20 ASN A 492 39.43 -99.45
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 1 ZN A1521 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 CYS A 501 SG
REMARK 620 2 CYS A 518 SG 116.4
REMARK 620 3 CYS A 498 SG 110.8 116.1
REMARK 620 4 HIS A 514 NE2 101.7 114.1 94.9
REMARK 620 N 1 2 3
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A1521
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5AAQ RELATED DB: PDB
REMARK 900 TBK1 RECRUITMENT TO CYTOSOL-INVADING SALMONELLA INDUCES
REMARK 900 ANTI-BACTERIAL AUTOPHAGY
REMARK 900 RELATED ID: 5AAS RELATED DB: PDB
REMARK 900 THE SELECTIVE AUTOPHAGY RECEPTOR TAX1BP1 IS REQUIRED FOR
REMARK 900 AUTOPHAGY-DEPENDENT CAPTURE OF CYTOSOLIC SALMONELLA
REMARK 900 TYPHIMURIUM
REMARK 900 RELATED ID: 5AAY RELATED DB: PDB
REMARK 900 TBK1 RECRUITMENT TO CYTOSOL-INVADING SALMONELLA INDUCES
REMARK 900 ANTI-BACTERIAL AUTOPHAGY
DBREF 5AAZ A 491 520 UNP Q96CV9 OPTN_HUMAN 548 577
SEQADV 5AAZ GLY A 489 UNP Q96CV9 EXPRESSION TAG
SEQADV 5AAZ SER A 490 UNP Q96CV9 EXPRESSION TAG
SEQRES 1 A 32 GLY SER ARG ASN ILE PRO ILE HIS SER CYS PRO LYS CYS
SEQRES 2 A 32 GLY GLU VAL LEU PRO ASP ILE ASP THR LEU GLN ILE HIS
SEQRES 3 A 32 VAL MET ASP CYS ILE ILE
HET ZN A1521 1
HETNAM ZN ZINC ION
FORMUL 2 ZN ZN 2+
HELIX 1 1 ASP A 507 ASP A 517 1 11
SHEET 1 AA 2 HIS A 496 SER A 497 0
SHEET 2 AA 2 VAL A 504 LEU A 505 -1 O LEU A 505 N HIS A 496
LINK ZN ZN A1521 SG CYS A 501 1555 1555 2.35
LINK ZN ZN A1521 SG CYS A 518 1555 1555 2.31
LINK ZN ZN A1521 SG CYS A 498 1555 1555 2.35
LINK ZN ZN A1521 NE2 HIS A 514 1555 1555 2.05
SITE 1 AC1 4 CYS A 498 CYS A 501 HIS A 514 CYS A 518
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