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(-) Description

Title :  QUASI RACEMIC STRUCTURE OF ALLO-THR13-SHK AND D-SHK
 
Authors :  B. Dang, T. Kubota, K. Mandal, R. Shen, F. Bezanilla, B. Roux, S. B. H. Ken
Date :  15 Feb 16  (Deposition) - 25 Jan 17  (Release) - 29 Mar 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  0.90
Chains :  Asym./Biol. Unit :  A,B
Keywords :  Allo-Thr13-Shk, D-Shk, Quasi Racemic Structure, Toxin (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  B. Dang, R. Shen, T. Kubota, K. Mandal, F. Bezanilla, B. Roux, S. B. Kent
Inversion Of The Side-Chain Stereochemistry Of Indvidual Th Or Ile Residues In A Protein Molecule: Impact On The Folding, Stability, And Structure Of The Shk Toxin.
Angew. Chem. Int. Ed. Engl. V. 56 3324 2017
PubMed-ID: 28194851  |  Reference-DOI: 10.1002/ANIE.201612398

(-) Compounds

Molecule 1 - KAPPA-STICHOTOXIN-SHE3A
    Chains: A
    Engineered: YES
    Organism Common: SUN ANEMONE
    Organism Scientific: STICHODACTYLA HELIANTHUS
    Organism Taxid: 6123
    Other Details: ALLO-THR13-SHK
    Synonym: KAPPA-SHTX-SHE3A,POTASSIUM CHANNEL TOXIN SHK
    Synthetic: YES
 
Molecule 2 - D-SHK
    Chains: B
    Engineered: YES
    Organism Scientific: SYNTHETIC CONSTRUCT
    Organism Taxid: 32630
    Synthetic: YES

 Structural Features

(-) Chains, Units

  12
Asymmetric/Biological Unit : AB

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (19, 44)

Asymmetric/Biological Unit (19, 44)
No.NameCountTypeFull Name
1ALO1Mod. Amino AcidALLO-THREONINE
2DAL1Mod. Amino AcidD-ALANINE
3DAR4Mod. Amino AcidD-ARGININE
4DAS1Mod. Amino AcidD-ASPARTIC ACID
5DCY6Mod. Amino AcidD-CYSTEINE
6DGN1Mod. Amino AcidD-GLUTAMINE
7DHI1Mod. Amino AcidD-HISTIDINE
8DIL2Mod. Amino AcidD-ISOLEUCINE
9DLE1Mod. Amino AcidD-LEUCINE
10DLY4Mod. Amino AcidD-LYSINE
11DPN2Mod. Amino AcidD-PHENYLALANINE
12DPR1Mod. Amino AcidD-PROLINE
13DSN4Mod. Amino AcidD-SERINE
14DTH4Mod. Amino AcidD-THREONINE
15DTY1Mod. Amino AcidD-TYROSINE
16GOL1Ligand/IonGLYCEROL
17LI4Ligand/IonLITHIUM ION
18MED1Mod. Amino AcidD-METHIONINE
19SO44Ligand/IonSULFATE ION

(-) Sites  (8, 8)

Asymmetric Unit (8, 8)
No.NameEvidenceResiduesDescription
1AC1SOFTWARESER A:20 , MET A:21 , LYS A:22 , DAR B:11 , DAR B:29 , HOH B:215 , HOH B:240 , HOH B:241binding site for residue SO4 A 101
2AC2SOFTWAREARG A:1 , ARG A:24 , HOH A:203 , HOH A:208 , HOH A:230 , DLY B:18binding site for residue SO4 A 102
3AC3SOFTWAREPRO A:8 , LYS A:9 , SER A:10 , PHE A:15 , HOH A:201 , HOH A:247 , HOH B:233binding site for residue SO4 A 103
4AC4SOFTWARETYR A:23 , HOH A:207 , DTH B:6 , DIL B:7 , DHI B:19binding site for residue LI A 104
5AC5SOFTWAREARG A:11 , HOH A:240 , HOH A:244 , GOL B:102binding site for residue LI A 105
6AC6SOFTWAREARG A:11 , ARG A:29 , HOH A:221 , HOH A:236 , HOH A:240 , HOH A:248 , DSN B:20 , MED B:21 , DLY B:22binding site for residue SO4 B 101
7AC7SOFTWARESER A:2 , THR A:6 , MET A:21 , LI A:105 , HOH A:213 , HOH A:218 , HOH B:206 , HOH B:213binding site for residue GOL B 102
8AC8SOFTWAREDSN B:2 , DCY B:3 , DCY B:35 , HOH B:226 , HOH B:247binding site for residue LI B 103

(-) SS Bonds  (6, 6)

Asymmetric/Biological Unit
No.Residues
1A:3 -A:35
2A:12 -A:28
3A:17 -A:32
4B:3 -B:35
5B:12 -B:28
6B:17 -B:32

(-) Cis Peptide Bonds  (0, 0)

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 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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(-) PROSITE Motifs  (0, 0)

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(-) Exons   (0, 0)

(no "Exon" information available for 5I5B)

(-) 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:35
                                                                  
               SCOP domains ----------------------------------- SCOP domains
               CATH domains ----------------------------------- CATH domains
               Pfam domains ----------------------------------- Pfam domains
         Sec.struct. author .......hhhhhhhhhhh.hhhhhhh......... Sec.struct. author
                 SAPs(SNPs) ----------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------- PROSITE
                 Transcript ----------------------------------- Transcript
                  5i5b A  1 RSCIDTIPKSRCtAFQCKHSMKYRLSFCRKTCGTC 35
                                    10  |     20        30     
                                       13-ALO                  


Chain B from PDB  Type:PROTEIN  Length:35
                                                                  
               SCOP domains ----------------------------------- SCOP domains
               CATH domains ----------------------------------- CATH domains
               Pfam domains ----------------------------------- Pfam domains
         Sec.struct. author .......hhhhhhhhhhh.hhhhhhh......... Sec.struct. author
                 SAPs(SNPs) ----------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------- PROSITE
                 Transcript ----------------------------------- Transcript
                  5i5b B  1 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxGxx 35
                            ||||||||10||||||||20||||||||30|| ||
                            1-DAR|||10-DSN|||19-DHI|||28-DCY ||
                             2-DSN|||11-DAR|||20-DSN|||29-DAR||
                              3-DCY|| 12-DCY|| 21-MED|| 30-DLY|
                               4-DIL|  13-DTH|  22-DLY|  31-DTH
                                5-DAS   14-DAL   23-DTY   32-DCY
                                 6-DTH   15-DPN   24-DAR    34-DTH
                                  7-DIL   16-DGN   25-DLE    35-DCY
                                   8-DPR   17-DCY   26-DSN     
                                    9-DLY   18-DLY   27-DPN
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 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 5I5B)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5I5B)

(-) Pfam Domains  (0, 0)

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(-) Gene Ontology  (2, 2)

Asymmetric/Biological Unit(hide GO term definitions)

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        K1A_STIHL | P29187: 1bei 1c2u 1roo 2k9e 4lfq 4lfs 4z7p 5i5a 5i5c

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5i5a