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(-) Description

Title :  ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-PP-[PROM-1]-NH2
 
Authors :  M. Barone, Y. Roske
Date :  26 Feb 17  (Deposition) - 14 Jun 17  (Release) - 14 Jun 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.80
Chains :  Asym./Biol. Unit :  A,B,C,D,E
Keywords :  Proline-Rich Motif, Ena/Vasp Inhibitor, Actin, Protein-Protein Interaction, Protein Binding (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  R. Opitz, M. Mueller, C. Reuter, M. Barone, A. Soicke, Y. Roske, K. Piotukh, P. Huy, M. Beerbaum, B. Wiesner, M. Beyermann, P. Schmieder, C. Freund, R. Volkmer, H. Oschkinat, H. G. Schmalz, R. Kuehne
A Modular Toolkit To Inhibit Proline-Rich Motif-Mediated Protein-Protein Interactions.
Proc. Natl. Acad. Sci. V. 112 5011 2015 U. S. A.
PubMed-ID: 25848013  |  Reference-DOI: 10.1073/PNAS.1422054112

(-) Compounds

Molecule 1 - PROTEIN ENABLED HOMOLOG
    Chains: B, A
    Engineered: YES
    Expression System: ESCHERICHIA COLI BL21(DE3)
    Expression System Plasmid: PGEX-4T-1
    Expression System Taxid: 469008
    Expression System Variant: GOLD PLYSS AG
    Expression System Vector Type: PLASMID
    Gene: ENAH, MENA
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606
    Other Details: ONLY THE BACKBONE OF S2B WAS MODELLED AS SIDE CHAIN WAS NOT VISIBLE
    Synonym: ENAH EVH1
 
Molecule 2 - AC-[2-CL-F]-PP-[PROM-1]-NH2
    Chains: C, D, E
    Engineered: YES
    Organism Scientific: SYNTHETIC CONSTRUCT
    Organism Taxid: 32630
    Synthetic: YES

 Structural Features

(-) Chains, Units

  12345
Asymmetric/Biological Unit : ABCDE

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (5, 13)

Asymmetric/Biological Unit (5, 13)
No.NameCountTypeFull Name
12L53Mod. Amino Acid2-CHLORO-L-PHENYLALANINE
292B3Mod. Amino Acid(3~{S},7~{R},10~{R},13~{S})-2-OXIDANYLIDENE-1,4-DIAZATRICYCLO[8.3.0.0^{3,7}]TRIDEC-8-ENE-13-CARBOXYLICACID
3ACE3Mod. Amino AcidACETYL GROUP
4CL1Ligand/IonCHLORIDE ION
5NH23Mod. Amino AcidAMINO GROUP

(-) Sites  (13, 13)

Asymmetric Unit (13, 13)
No.NameEvidenceResiduesDescription
01AC1SOFTWARETRP B:23 , NH2 C:6binding site for residue CL B 201
02AC2SOFTWARETYR A:16 , ASP A:18 , GLN B:79 , ARG B:81 , VAL B:86 , PRO C:3 , HOH C:102binding site for residues ACE C 1 and 2L5 C 2
03AC3SOFTWAREASP A:18 , GLN B:79 , ARG B:81 , VAL B:86 , ACE C:1 , PRO C:4 , HOH C:102binding site for Di-peptide 2L5 C 2 and PRO C 3
04AC4SOFTWARETRP B:23 , ASP B:55 , GLN B:57 , PHE B:77 , PRO C:3 , NH2 C:6 , HOH C:101 , HOH C:103binding site for Di-peptide PRO C 4 and 92B C 5
05AC5SOFTWARETRP B:23 , GLN B:57 , VAL B:58 , PHE B:77 , CL B:201 , PRO C:4 , HOH C:101 , HOH C:103binding site for residues 92B C 5 and NH2 C 6
06AC6SOFTWAREMET B:1 , HIS B:36 , TYR B:38 , VAL B:49 , ARG B:51 , HOH B:303 , PRO D:3binding site for residues ACE D 1 and 2L5 D 2
07AC7SOFTWAREHIS B:36 , TYR B:38 , ARG B:47 , VAL B:49 , ARG B:51 , HOH B:303 , ACE D:1 , PRO D:4binding site for Di-peptide 2L5 D 2 and PRO D 3
08AC8SOFTWAREARG B:47 , ASN B:61 , PRO D:3 , NH2 D:6binding site for Di-peptide PRO D 4 and 92B D 5
09AC9SOFTWAREARG B:47 , ASN B:61 , PRO D:4binding site for residues 92B D 5 and NH2 D 6
10AD1SOFTWAREASN A:71 , GLN A:79 , ARG A:81 , VAL A:86 , TYR B:16 , ASP B:18 , PRO E:3 , PRO E:4binding site for residues ACE E 1 and 2L5 E 2
11AD2SOFTWARETYR A:16 , TRP A:23 , ASN A:71 , GLN A:79 , ARG A:81 , VAL A:86 , ASP B:18 , ACE E:1 , PRO E:4binding site for Di-peptide 2L5 E 2 and PRO E 3
12AD3SOFTWARETRP A:23 , GLN A:54 , PHE A:77 , 2L5 E:2 , PRO E:3 , NH2 E:6binding site for Di-peptide PRO E 4 and 92B E 5
13AD4SOFTWARETRP A:23 , GLN A:54 , ASP A:55 , PHE A:77 , PRO E:4binding site for residues 92B E 5 and NH2 E 6

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5N9P)

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Met B:1 -Ser B:2

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5N9P)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5N9P)

(-) Exons   (0, 0)

(no "Exon" information available for 5N9P)

(-) Sequences/Alignments

Asymmetric/Biological 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:107
                                                                                                                                           
               SCOP domains ----------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeeeeeeeee....eeee.hhh...eeeeeeee....eeeeeeee.....eeeeee......eee....eeeee....eeeeee.hhhhhhhhhhhhhhhhhhh Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------- Transcript
                 5n9p A   5 SICQARAAVMVYDDANKKWVPAGGSTGFSRVHIYHHTGNNTFRVVGRKIQDHQVVINCAIPKGLKYNQATQTFHQWRDARQVYGLNFGSKEDANVFASAMMHALEVL 111
                                    14        24        34        44        54        64        74        84        94       104       


Chain B from PDB  Type:PROTEIN  Length:111
                                                                                                                                               
               SCOP domains --------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeeeeeeeeeeeee....eeee.......eeeeeeee....eeeeeeee.....eeeeee.......eeee..eeeee....eeeeee.hhhhhhhhhhhhhhhhhhh Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------- Transcript
                 5n9p B   1 MSEQSICQARAAVMVYDDANKKWVPAGGSTGFSRVHIYHHTGNNTFRVVGRKIQDHQVVINCAIPKGLKYNQATQTFHQWRDARQVYGLNFGSKEDANVFASAMMHALEVL 111
                                    10        20        30        40        50        60        70        80        90       100       110 


Chain C from PDB  Type:PROTEIN  Length:6
                                      
               SCOP domains ------ SCOP domains
               CATH domains ------ CATH domains
               Pfam domains ------ Pfam domains
         Sec.struct. author ...... Sec.struct. author
                 SAPs(SNPs) ------ SAPs(SNPs)
                    PROSITE ------ PROSITE
                 Transcript ------ Transcript
                 5n9p C   1 xxPPxx   6
                            ||  ||
                            1-ACE|
                             2-2L5
                                5-92B
                                 6-NH2


Chain D from PDB  Type:PROTEIN  Length:6
                                      
               SCOP domains ------ SCOP domains
               CATH domains ------ CATH domains
               Pfam domains ------ Pfam domains
         Sec.struct. author ...... Sec.struct. author
                 SAPs(SNPs) ------ SAPs(SNPs)
                    PROSITE ------ PROSITE
                 Transcript ------ Transcript
                 5n9p D   1 xxPPxx   6
                            ||  ||
                            ||  ||
                            1-ACE|
                             2-2L5
                                5-92B
                                 6-NH2


Chain E from PDB  Type:PROTEIN  Length:6
                                      
               SCOP domains ------ SCOP domains
               CATH domains ------ CATH domains
               Pfam domains ------ Pfam domains
         Sec.struct. author ...... Sec.struct. author
                 SAPs(SNPs) ------ SAPs(SNPs)
                    PROSITE ------ PROSITE
                 Transcript ------ Transcript
                 5n9p E   1 xxPPxx   6
                            ||  ||
                            ||  ||
                            1-ACE|
                             2-2L5
                                5-92B
                                 6-NH2
   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  x → Chemical Group (purple background, 'x', labelled with number + name, e.g. ACE or NH2)
  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 5N9P)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5N9P)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5N9P)

(-) Gene Ontology  (15, 15)

Asymmetric/Biological Unit(hide GO term definitions)

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  5n9p
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 Related Entries

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

UniProtKB/Swiss-Prot
        ENAH_HUMAN | Q8N8S7: 2ho2 2iyb 2xqn 4my6 5n91 5n9c 5naj 5nbf 5ncf

(-) Related Entries Specified in the PDB File

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