HEADER SIGNALING PROTEIN/TRANSCRIPTION 22-MAR-11 2LAX
TITLE STRUCTURE OF FIRST WW DOMAIN OF HUMAN YAP IN COMPLEX WITH A HUMAN
TITLE 2 SMAD1 DOUBLY-PHOSPHORILATED DERIVED PEPTIDE.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: YORKIE HOMOLOG;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: FIRST WW DOMAIN, RESIDUES 170-205;
COMPND 5 SYNONYM: 65 KDA YES-ASSOCIATED PROTEIN, YAP65;
COMPND 6 ENGINEERED: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: MOTHERS AGAINST DECAPENTAPLEGIC HOMOLOG 1;
COMPND 9 CHAIN: B;
COMPND 10 FRAGMENT: RESIDUES 201-209;
COMPND 11 SYNONYM: MAD HOMOLOG 1, MOTHERS AGAINST DPP HOMOLOG 1, JV4-1, MAD-
COMPND 12 RELATED PROTEIN 1, SMAD FAMILY MEMBER 1, SMAD 1, SMAD1, HSMAD1,
COMPND 13 TRANSFORMING GROWTH FACTOR-BETA-SIGNALING PROTEIN 1, BSP-1;
COMPND 14 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: YAP1, YAP65;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PETM11;
SOURCE 9 MOL_ID: 2;
SOURCE 10 SYNTHETIC: YES;
SOURCE 11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 12 ORGANISM_COMMON: HUMAN;
SOURCE 13 ORGANISM_TAXID: 9606
KEYWDS YAP, SMAD, CDK, SIGNAL TRANSDUCTION, SIGNALING PROTEIN-TRANSCRIPTION
KEYWDS 2 COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR M.J.MACIAS,E.ARAGON,N.GOERNER,A.ZAROMYTIDOU,Q.XI,A.ESCOBEDO,
AUTHOR 2 J.MASSAGUE
REVDAT 1 06-JUL-11 2LAX 0
JRNL AUTH E.ARAGON,N.GOERNER,A.I.ZAROMYTIDOU,Q.XI,A.ESCOBEDO,
JRNL AUTH 2 J.MASSAGUE,M.J.MACIAS
JRNL TITL A SMAD ACTION TURNOVER SWITCH OPERATED BY WW DOMAIN READERS
JRNL TITL 2 OF A PHOSPHOSERINE CODE.
JRNL REF GENES DEV. V. 25 1275 2011
JRNL REFN ISSN 0890-9369
JRNL PMID 21685363
JRNL DOI 10.1101/GAD.2060811
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 2LAX COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-APR-11.
REMARK 100 THE RCSB ID CODE IS RCSB102173.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 285
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : 0.420
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM NEDD4LWW3, 3 MM SMAD3, 20
REMARK 210 MM SODIUM PHOSPHATE, 100 MM
REMARK 210 SODIUM CHLORIDE, 2 MM SODIUM
REMARK 210 AZIDE, 90% H2O/10% D2O; 1 MM [U-
REMARK 210 100% 15N] NEDD4LWW3, 3 MM SMAD3,
REMARK 210 20 MM SODIUM PHOSPHATE, 100 MM
REMARK 210 SODIUM CHLORIDE, 2 MM SODIUM
REMARK 210 AZIDE, 90% H2O/10% D2O; 1 MM [U-
REMARK 210 100% 13C; U-100% 15N] NEDD4LWW3,
REMARK 210 3 MM SMAD3, 20 MM SODIUM
REMARK 210 PHOSPHATE, 100 MM SODIUM
REMARK 210 CHLORIDE, 2 MM SODIUM AZIDE, 90%
REMARK 210 H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H NOESY; 2D 1H-1H TOCSY;
REMARK 210 3D CBCA(CO)NH; 3D HNCACB; 2D 1H-
REMARK 210 15N HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS 1.3, XEASY, TOPSPIN, NMRPIPE
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 300
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY
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 MODELS 1-20
REMARK 465 RES C SSSEQI
REMARK 465 GLY A 166
REMARK 465 ALA A 167
REMARK 465 MET A 168
REMARK 465 GLU A 169
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 HB2 PRO B 204 H HIS B 205 1.45
REMARK 500 HB3 ASP A 194 HG1 THR A 196 1.47
REMARK 500 H1 SER B 201 O2P TPO B 202 1.59
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 PRO B 204 -133.80 -80.35
REMARK 500 2 PRO B 204 -141.80 -73.41
REMARK 500 2 THR B 208 -110.01 -117.77
REMARK 500 3 PRO B 204 -128.48 -86.51
REMARK 500 4 PRO B 204 -166.61 -69.00
REMARK 500 4 THR B 208 -94.33 -89.90
REMARK 500 5 TYR B 203 107.90 69.61
REMARK 500 5 PRO B 204 -121.61 -84.95
REMARK 500 6 TYR B 203 119.02 -175.53
REMARK 500 6 PRO B 204 -134.03 -75.47
REMARK 500 7 PRO B 204 -131.09 -78.38
REMARK 500 8 TYR B 203 108.72 66.88
REMARK 500 10 PRO B 204 -127.77 -84.59
REMARK 500 11 PRO B 204 -133.24 -82.26
REMARK 500 12 GLN A 195 74.96 64.58
REMARK 500 12 PRO B 204 -145.81 -82.02
REMARK 500 13 TPO B 202 95.08 63.40
REMARK 500 13 PRO B 204 -113.70 -78.04
REMARK 500 14 PRO B 204 -126.20 -82.38
REMARK 500 15 TPO B 202 -97.44 -124.86
REMARK 500 15 TYR B 203 128.85 -179.35
REMARK 500 15 PRO B 204 -128.89 -78.59
REMARK 500 15 HIS B 205 5.54 -150.08
REMARK 500 15 SEP B 206 135.53 51.39
REMARK 500 16 TYR B 203 -55.06 -129.78
REMARK 500 16 PRO B 204 -143.51 -96.63
REMARK 500 17 GLN A 195 31.82 72.08
REMARK 500 17 PRO B 204 -126.11 -75.56
REMARK 500 18 TYR B 203 122.64 73.36
REMARK 500 18 PRO B 204 -129.30 -77.07
REMARK 500 19 ARG A 203 -66.17 -99.11
REMARK 500 19 TPO B 202 -33.98 -139.39
REMARK 500 19 PRO B 204 -124.49 -81.45
REMARK 500 20 PRO B 204 -139.66 -72.42
REMARK 500 20 HIS B 205 56.66 -150.11
REMARK 500 20 SEP B 206 150.40 61.28
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 17539 RELATED DB: BMRB
REMARK 900 RELATED ID: 2LAW RELATED DB: PDB
REMARK 900 RELATED ID: 2LAY RELATED DB: PDB
REMARK 900 RELATED ID: 2LAZ RELATED DB: PDB
REMARK 900 RELATED ID: 2LB0 RELATED DB: PDB
REMARK 900 RELATED ID: 2LB1 RELATED DB: PDB
REMARK 900 RELATED ID: 2LB2 RELATED DB: PDB
REMARK 900 RELATED ID: 2LB3 RELATED DB: PDB
DBREF 2LAX A 170 205 UNP P46937 YAP1_HUMAN 170 205
DBREF 2LAX B 201 209 UNP Q15797 SMAD1_HUMAN 201 209
SEQADV 2LAX GLY A 166 UNP P46937 EXPRESSION TAG
SEQADV 2LAX ALA A 167 UNP P46937 EXPRESSION TAG
SEQADV 2LAX MET A 168 UNP P46937 EXPRESSION TAG
SEQADV 2LAX GLU A 169 UNP P46937 EXPRESSION TAG
SEQRES 1 A 40 GLY ALA MET GLU ASP VAL PRO LEU PRO ALA GLY TRP GLU
SEQRES 2 A 40 MET ALA LYS THR SER SER GLY GLN ARG TYR PHE LEU ASN
SEQRES 3 A 40 HIS ILE ASP GLN THR THR THR TRP GLN ASP PRO ARG LYS
SEQRES 4 A 40 ALA
SEQRES 1 B 9 SER TPO TYR PRO HIS SEP PRO THR SER
MODRES 2LAX TPO B 202 THR PHOSPHOTHREONINE
MODRES 2LAX SEP B 206 SER PHOSPHOSERINE
HET TPO B 202 17
HET SEP B 206 14
HETNAM TPO PHOSPHOTHREONINE
HETNAM SEP PHOSPHOSERINE
HETSYN TPO PHOSPHONOTHREONINE
HETSYN SEP PHOSPHONOSERINE
FORMUL 2 TPO C4 H10 N O6 P
FORMUL 2 SEP C3 H8 N O6 P
SHEET 1 A 3 TRP A 177 THR A 182 0
SHEET 2 A 3 GLN A 186 ASN A 191 -1 O GLN A 186 N THR A 182
SHEET 3 A 3 THR A 196 THR A 198 -1 O THR A 198 N PHE A 189
LINK C SER B 201 N TPO B 202 1555 1555 1.32
LINK C TPO B 202 N TYR B 203 1555 1555 1.33
LINK C HIS B 205 N SEP B 206 1555 1555 1.33
LINK C SEP B 206 N PRO B 207 1555 1555 1.35
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
