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- PDB-1a1p: COMPSTATIN, NMR, 21 STRUCTURES -

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Basic information

Entry
Database: PDB / ID: 1a1p
TitleCOMPSTATIN, NMR, 21 STRUCTURES
ComponentsCOMPSTATIN
KeywordsHYDROLASE INHIBITOR / COMPLEMENT PROTEIN INHIBITOR / C3
MethodSOLUTION NMR / HYBRID DISTANCE GEOMETRY-RESTRAINED SIMULATED ANNEALING
AuthorsMorikis, D. / Assa-Munt, N. / Sahu, A. / Lambris, J.D.
CitationJournal: Protein Sci. / Year: 1998
Title: Solution structure of Compstatin, a potent complement inhibitor.
Authors: Morikis, D. / Assa-Munt, N. / Sahu, A. / Lambris, J.D.
History
DepositionDec 12, 1997Processing site: BNL
Revision 1.0Apr 8, 1998Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Non-polymer description / Structure summary / Version format compliance
Revision 1.3Nov 29, 2017Group: Derived calculations / Other / Category: pdbx_database_status / struct_conf / Item: _pdbx_database_status.process_site
Revision 1.4Nov 6, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: COMPSTATIN


Theoretical massNumber of molelcules
Total (without water)1,5551
Polymers1,5551
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)21 / 30LEAST RESTRAINT VIOLATION
Representative

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Components

#1: Protein/peptide COMPSTATIN


Mass: 1554.797 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: SYNTHETIC, IDENTIFIED BY A PHAGE-DISPLAYED RANDOM PEPTIDE LIBRARY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121DQF-COSY
131DQ
141NOESY
151JR-NOESY
161ROESY

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Sample preparation

Sample conditionspH: 6 / Temperature: 278 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Varian UNITYPLUS / Manufacturer: Varian / Model: UNITYPLUS / Field strength: 500 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.851model building
X-PLOR3.851refinement
X-PLOR3.851phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.851BRUNGERrefinement
X-PLOR3.851structure solution
RefinementMethod: HYBRID DISTANCE GEOMETRY-RESTRAINED SIMULATED ANNEALING
Software ordinal: 1
Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.
NMR ensembleConformer selection criteria: LEAST RESTRAINT VIOLATION / Conformers calculated total number: 30 / Conformers submitted total number: 21

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