Header list of 1k5r.pdb file
Complete list - 23 20 Bytes
HEADER SIGNALING PROTEIN 12-OCT-01 1K5R
TITLE YAP65 WW DOMAIN S24-AMINO-ETHYLSULFANYL-ACETIC ACID MUTANT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 65 KDA YES-ASSOCIATED PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: WW DOMAIN, RESIDUES 5-44;
COMPND 5 SYNONYM: YAP65; YES-ASSOCIATED PROTEIN 65 KDA;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES;
COMPND 8 OTHER_DETAILS: 40-PEPTIDE CONSTRUCT WITH SYNTHETIC AMINO-ETHYL-
COMPND 9 SULFANYL-ACETIC ACID LINK AT POSITION 24;
COMPND 10 MOL_ID: 2;
COMPND 11 MOLECULE: FRAGMENT OF WBP-1;
COMPND 12 CHAIN: B;
COMPND 13 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE SEQUENCE OCCURS NATURALLY IN HUMANS;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES;
SOURCE 6 OTHER_DETAILS: THE SEQUENCE OCCURS NATURALLY IN HUMANS
KEYWDS WW DOMAIN, YAP65, BETA-SHEET PROTEINS, STABILITY OF BETA SHEETS,
KEYWDS 2 SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR N.FERGUSON,J.R.PIRES,F.TOEPERT,C.M.JOHNSON,Y.P.PAN,R.VOLKMER-ENGERT,
AUTHOR 2 J.SCHNEIDER-MERGENER,V.DAGGETT,H.OSCHKINAT,A.R.FERSHT
REVDAT 4 23-FEB-22 1K5R 1 REMARK SEQADV LINK
REVDAT 3 24-FEB-09 1K5R 1 VERSN
REVDAT 2 30-SEP-03 1K5R 1 JRNL DBREF
REVDAT 1 02-NOV-01 1K5R 0
JRNL AUTH N.FERGUSON,J.R.PIRES,F.TOEPERT,C.M.JOHNSON,Y.P.PAN,
JRNL AUTH 2 R.VOLKMER-ENGERT,J.SCHNEIDER-MERGENER,V.DAGGETT,H.OSCHKINAT,
JRNL AUTH 3 A.FERSHT
JRNL TITL USING FLEXIBLE LOOP MIMETICS TO EXTEND PHI-VALUE ANALYSIS TO
JRNL TITL 2 SECONDARY STRUCTURE INTERACTIONS.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 13008 2001
JRNL REFN ISSN 0027-8424
JRNL PMID 11687614
JRNL DOI 10.1073/PNAS.221467398
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, X-PLOR 3.1
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER, A.T. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 2000K, 200 RUNS, FORCE CONSTANTS FOR
REMARK 3 NOE 50 KCALMOL-1RAD-2, 590 RESTRAINTS
REMARK 4
REMARK 4 1K5R COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000014594.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288; 288
REMARK 210 PH : 6; 6
REMARK 210 IONIC STRENGTH : 100 MM NACL; 100 MM NACL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : PHOSPHATE BUFFER 10 MM, NACL
REMARK 210 100MM, DTT 0.1MM, EDTA 0.1 MM,
REMARK 210 PH 6, WW DOMAIN 1.2 MM LIGAND
REMARK 210 2.4 MM; PHOSPHATE BUFFER 10 MM,
REMARK 210 NACL 100MM, DTT 0.1MM, EDTA 0.1
REMARK 210 MM, PH 6 WW DOMAIN, 1.2 MM
REMARK 210 LIGAND 2.4 MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
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 : ANSIG 3.3
REMARK 210 METHOD USED : SIMULATED ANNELING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
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: 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 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 45
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1JMQ RELATED DB: PDB
REMARK 900 RELATED ID: 1EOM RELATED DB: PDB
REMARK 900 RELATED ID: 1EG3 RELATED DB: PDB
REMARK 900 RELATED ID: 1EG4 RELATED DB: PDB
REMARK 900 RELATED ID: 1I5H RELATED DB: PDB
DBREF 1K5R A 5 44 UNP P46937 YAP1_HUMAN 165 204
DBREF 1K5R B 45 54 PDB 1K5R 1K5R 45 54
SEQADV 1K5R ESD A 24 UNP P46937 SER 184 MODIFIED RESIDUE
SEQRES 1 A 41 PHE GLU ILE PRO ASP ASP VAL PRO LEU PRO ALA GLY TRP
SEQRES 2 A 41 GLU MET ALA LYS THR SER ESD GLY GLN ARG TYR PHE LEU
SEQRES 3 A 41 ASN HIS ILE ASP GLN THR THR THR TRP GLN ASP PRO ARG
SEQRES 4 A 41 LYS NH2
SEQRES 1 B 10 GLY THR PRO PRO PRO PRO TYR THR VAL GLY
HET ESD A 24 14
HET NH2 A 45 3
HETNAM ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
HETNAM NH2 AMINO GROUP
FORMUL 1 ESD C4 H9 N O2 S
FORMUL 1 NH2 H2 N
SHEET 1 A 3 TRP A 17 THR A 22 0
SHEET 2 A 3 GLN A 26 ASN A 31 -1 N TYR A 28 O ALA A 20
SHEET 3 A 3 THR A 36 THR A 38 -1 N THR A 37 O LEU A 30
LINK C SER A 23 N ESD A 24 1555 1555 1.31
LINK C ESD A 24 N GLY A 25 1555 1555 1.31
LINK C LYS A 44 N NH2 A 45 1555 1555 1.30
CISPEP 1 SER A 23 ESD A 24 6 3.35
SITE 1 AC1 1 LYS A 44
CRYST1 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
Complete list - 23 20 Bytes