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(-) Description

Title :  STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL-MOLECULE LIGAND 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID (AT9084) IN AN ALTERNATE BINDING SITE.
 
Authors :  H. Jhoti, R. F. Ludlow, S. Patel, H. K. Saini, I. J. Tickle, M. Verdonk
Date :  02 Dec 15  (Deposition) - 23 Dec 15  (Release) - 13 Jan 16  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.96
Chains :  Asym. Unit :  A,B
Biol. Unit 1:  A  (1x)
Biol. Unit 2:  B  (1x)
Keywords :  Signaling Protein, Heat Shock, Chaperone, Hsp70, Hspa2, Protein-Ligand Complex, Fragment Screening, Alternate Binding Site, At9084. (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  R. F. Ludlow, M. L. Verdonk, H. K. Saini, I. J. Tickle, H. Jhoti
Detection Of Secondary Binding Sites In Proteins Using Fragment Screening.
Proc. Natl. Acad. Sci. Usa V. 112 15910 2015
PubMed-ID: 26655740  |  Reference-DOI: 10.1073/PNAS.1518946112

(-) Compounds

Molecule 1 - HEAT SHOCK-RELATED 70 KDA PROTEIN 2
    Chains: A, B
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21(DE3)
    Expression System Taxid: 469008
    Expression System Vector: PET28B
    Expression System Vector Type: PLASMID
    Fragment: UNP RESIDUES 4-639
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606

 Structural Features

(-) Chains, Units

  12
Asymmetric Unit : AB
Biological Unit 1 (1x): A 
Biological Unit 2 (1x):  B

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (1, 4)

Asymmetric Unit (1, 4)
No.NameCountTypeFull Name
1KYD4Ligand/Ion3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Biological Unit 1 (1, 2)
No.NameCountTypeFull Name
1KYD2Ligand/Ion3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Biological Unit 2 (1, 2)
No.NameCountTypeFull Name
1KYD2Ligand/Ion3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

(-) Sites  (4, 4)

Asymmetric Unit (4, 4)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREARG A:49 , SER A:121 , MET A:122 , THR A:125 , ILE A:164BINDING SITE FOR RESIDUE KYD A1385
2AC2SOFTWAREARG A:274 , SER A:277 , GLY A:341 , ARG A:344 , HOH A:2407BINDING SITE FOR RESIDUE KYD A1386
3AC3SOFTWAREARG B:274 , SER B:277 , GLY B:341 , ARG B:344 , ILE B:345BINDING SITE FOR RESIDUE KYD B1385
4AC4SOFTWAREARG B:49 , SER B:121 , MET B:122 , THR B:125 , ILE B:164 , HOH B:2391BINDING SITE FOR RESIDUE KYD B1386

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5FPN)

(-) Cis Peptide Bonds  (2, 2)

Asymmetric Unit
No.Residues
1Gly A:4 -Pro A:5
2Gly B:4 -Pro B:5

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5FPN)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5FPN)

(-) Exons   (0, 0)

(no "Exon" information available for 5FPN)

(-) Sequences/Alignments

Asymmetric Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it) 
Chain A from PDB  Type:PROTEIN  Length:380
                                                                                                                                                                                                                                                                                                                                                                                                                            
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeee....eeeeeeee..eeee.........ee..eee....eeehhhhhhh...hhh.ee.hhhhh......hhhhhhhhh....eeeee..eeeeeeee..eeeeehhhhhhhhhhhhhhhhhhhhhh....eeeeee....hhhhhhhhhhhhhhhh.eeeeeeehhhhhhhhh..........eeeeeeee....eeeeeeeee..eeeeeeeeee...hhhhhhhhhhhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhh...eeeeeeeeee..eeeeeeeehhhhhhhhhhhhhhhhhhhhhhhhhhh.hhhhh.eeeeehhhhhhhhhhhhhhhhh............hhhhhhhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5fpn A   4 GPAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTIFDAKRLIGRKFEDATVQSDMKHWPFRVVSEGGKPKVQVEYKGETKTFFPEEISSMVLTKMKEIAEAYLGGKVHSAVITVPAYFNDSQRQATKDAGTITGLNVLRIINEPTAAAIAYGLDKKGCGGEKNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVSHLAEEFKRKHKKDIGPNKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGVDFYTSITRARFEELNADLFRGTLEPVEKALRDAKLDKGQIQEIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILIG 384
                                    13        23        33        43        53        63        73        83        93       103       113       123       133       143       153       163       173       183      |194       204       214       224       234       244       254       264       274       284       294       304       314       324       334       344       354       364       374       384
                                                                                                                                                                                                                    190|                                                                                                                                                                                                
                                                                                                                                                                                                                     192                                                                                                                                                                                                


Chain B from PDB  Type:PROTEIN  Length:380
                                                                                                                                                                                                                                                                                                                                                                                                                            
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeee....eeeeeeee..eeee.........ee..eee....eeehhhhhhhhhhhhh.ee.hhhhh......hhhhhhhhh....eeeee..eeeeeeee..eeeeehhhhhhhhhhhhhhhhhhhhhh....eeeeee....hhhhhhhhhhhhhhhh.eeeeeeehhhhhhhhh..........eeeeeeee....eeeeeeeee..eeeeeeeeee...hhhhhhhhhhhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhh...eeeeeeeeee..eeeeeeeehhhhhhhhhhhhhhhhhhhhhhhhhhh.hhhhh.eeeeehhhhhhhhhhhhhhhhh............hhhhhhhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5fpn B   4 GPAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTIFDAKRLIGRKFEDATVQSDMKHWPFRVVSEGGKPKVQVEYKGETKTFFPEEISSMVLTKMKEIAEAYLGGKVHSAVITVPAYFNDSQRQATKDAGTITGLNVLRIINEPTAAAIAYGLDKKGCGGEKNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVSHLAEEFKRKHKKDIGPNKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGVDFYTSITRARFEELNADLFRGTLEPVEKALRDAKLDKGQIQEIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILIG 384
                                    13        23        33        43        53        63        73        83        93       103       113       123       133       143       153       163       173       183      |194       204       214       224       234       244       254       264       274       284       294       304       314       324       334       344       354       364       374       384
                                                                                                                                                                                                                    190|                                                                                                                                                                                                
                                                                                                                                                                                                                     192
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  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 5FPN)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5FPN)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5FPN)

(-) Gene Ontology  (36, 36)

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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        HSP72_HUMAN | P54652: 3i33 4fsv 5fpd 5fpe 5fpm

(-) Related Entries Specified in the PDB File

5fp5 STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH SMALL- MOLECULE LIGAND 4-FLUOROBENZOIC ACID (AT222) IN AN ALTERNATE BINDING SITE.
5fp6 STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH SMALL- MOLECULE LIGAND 3-(4,7-DICHLORO-1H-INDOL-3-YL)PROP -2-YN-1-OL (AT17833) IN AN ALTERNATE BINDING SITE.
5fpd STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL-MOLECULE LIGAND PYRAZINE-2-CARBOXAMIDE (AT513) IN AN ALTERNATE BINDING SITE.
5fpe STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL-MOLECULE LIGAND 1H-1,2,4-TRIAZOL-3-AMINE ( AT485) IN AN ALTERNATE BINDING SITE.
5fpm STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL-MOLECULE LIGAND 5-PHENYL-1,3,4-OXADIAZOLE-2- THIOL (AT809) IN AN ALTERNATE BINDING SITE.
5fpo STRUCTURE OF BACTERIAL DNA LIGASE WITH SMALL-MOLECULE LIGAND 1H-INDAZOL-7-AMINE (AT4213) IN AN ALTERNATE BINDING SITE.
5fpr STRUCTURE OF BACTERIAL DNA LIGASE WITH SMALL-MOLECULE LIGAND PYRIMIDIN-2-AMINE (AT371) IN AN ALTERNATE BINDING SITE.
5fps STRUCTURE OF HEPATITIS C VIRUS (HCV) FULL-LENGTH NS3 COMPLEX WITH SMALL-MOLECULE LIGAND 3-AMINOBENZENE-1,2 -DICARBOXYLIC ACID (AT1246) IN AN ALTERNATE BINDING SITE.
5fpt STRUCTURE OF HEPATITIS C VIRUS (HCV) FULL-LENGTH NS3 COMPLEX WITH SMALL-MOLECULE LIGAND 2-(1-METHYL-1H- INDOL-3-YL)ACETIC ACID (AT3437) IN AN ALTERNATE BINDING SITE.
5fpy STRUCTURE OF HEPATITIS C VIRUS (HCV) FULL-LENGTH NS3 COMPLEX WITH SMALL-MOLECULE LIGAND 5-BROMO-1-METHYL- 1H-INDOLE-2-CARBOXYLIC ACID (AT21457) IN AN ALTERNATE BINDING SITE.