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(-) Description

Title :  NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
 
Authors :  M. D. Gurden, I. M. Westwood, A. Faisal, S. Naud, K. J. Cheung, C. Mcandre J. Schmitt, K. Boxall, G. Mak, P. Workman, R. Burke, S. Hoelder, J. Blag R. L. M. Van Montfort, S. Linardopoulos
Date :  14 Sep 15  (Deposition) - 23 Sep 15  (Release) - 23 Sep 15  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.05
Chains :  Asym./Biol. Unit :  A
Keywords :  Transferase, Mps1, Protein Kinase, Mitosis, Drug Resistance (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  M. D. Gurden, I. M. Westwood, A. Faisal, S. Naud, K. J. Cheung, C. Mcandrew, A. Wood, J. Schmitt, K. Boxall, G. Mak, P. Workman, R. Burke, S. Hoelder, J. Blagg, R. L. M. Van Montfort, S. Linardopoulo
Naturally Occurring Mutations In The Mps1 Gene Predispose Cells To Kinase Inhibitor Drug Resistance.
Cancer Res. V. 75 3340 2015
PubMed-ID: 26202014  |  Reference-DOI: 10.1158/0008-5472.CAN-14-3272

(-) Compounds

Molecule 1 - DUAL SPECIFICITY PROTEIN KINASE TTK
    Chains: A
    EC Number: 2.7.12.1
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21
    Expression System Taxid: 511693
    Expression System Variant: AI
    Fragment: KINASE DOMAIN, UNP RESIDUES 519-808
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606
    Synonym: PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT, MONOPK, MONOPOLAR SPINDLE KINASE 1

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (5, 12)

Asymmetric/Biological Unit (5, 12)
No.NameCountTypeFull Name
1GOL4Ligand/IonGLYCEROL
2MG3Ligand/IonMAGNESIUM ION
3O381Ligand/Ion6-{[3-(CYANOMETHOXY)-4-(1-METHYL-1H-PYRAZOL-4-YL)PHENYL]AMINO}-2-(CYCLOHEXYLAMINO)PYRIDINE-3-CARBONITRILE
4SEP1Mod. Amino AcidPHOSPHOSERINE
5TPO3Mod. Amino AcidPHOSPHOTHREONINE

(-) Sites  (8, 8)

Asymmetric Unit (8, 8)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREILE A:531 , GLN A:541 , ALA A:551 , MET A:602 , CYS A:604 , GLY A:605 , ASN A:606 , ILE A:607 , ASP A:608 , SER A:611 , LEU A:654 , ILE A:663 , MET A:671 , GLN A:672 , PRO A:673 , HOH A:2012BINDING SITE FOR RESIDUE O38 A1796
2AC2SOFTWARELYS A:538BINDING SITE FOR RESIDUE GOL A1797
3AC3SOFTWARETYR A:525 , ASN A:544 , TYR A:550BINDING SITE FOR RESIDUE GOL A1798
4AC4SOFTWARELYS A:714 , LYS A:777 , ARG A:779 , ILE A:780 , GLU A:784 , HOH A:2123BINDING SITE FOR RESIDUE GOL A1799
5AC5SOFTWAREASN A:576 , ASP A:766 , HIS A:788 , PRO A:789 , HOH A:2127BINDING SITE FOR RESIDUE GOL A1800
6AC6SOFTWARETPO A:675 , SEP A:677 , MG A:1803 , HOH A:2079BINDING SITE FOR RESIDUE MG A1801
7AC7SOFTWARETPO A:675 , TPO A:676 , HOH A:2076 , HOH A:2080BINDING SITE FOR RESIDUE MG A1802
8AC8SOFTWARETPO A:675 , SEP A:677 , MG A:1801 , HOH A:2078 , HOH A:2081 , HOH A:2085BINDING SITE FOR RESIDUE MG A1803

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5AP1)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 5AP1)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5AP1)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5AP1)

(-) Exons   (0, 0)

(no "Exon" information available for 5AP1)

(-) 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:272
                                                                                                                                                                                                                                                                                                                
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeee..eeeeeeeeeeee..eeeeeee.....eeeeeeee....hhhhhhhhhhhhhhhhhhhhh......eeeeee...eeeeee....eehhhhhhhh...hhhhhhhhhhhhhhhhhhhhhh.......hhh.eeee..eeee.........ee...............hhhhhhhh......hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhh...........hhhhhhhhhhhh........hhhhhh.hhhhhh.. Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5ap1 A 515 FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDttsVVKDVGtVNYMPPEAIKDMSSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT 795
                                   524       534       544       554       564       574       584       594       604       614       624       634       644       654       664       674|||   |686       696   ||  713       723       733       743       753       763       773       783       793  
                                                                                                                                                                                          675-TPO81| |           700|                                                                                       
                                                                                                                                                                                           676-TPO84 |            708                                                                                       
                                                                                                                                                                                            677-SEP686-TPO
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  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 5AP1)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5AP1)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5AP1)

(-) Gene Ontology  (21, 21)

Asymmetric/Biological Unit(hide GO term definitions)

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  5ap1
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  TTK_HUMAN | P33981
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  2.7.12.1
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 Related Entries

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

UniProtKB/Swiss-Prot
        TTK_HUMAN | P33981: 2x9e 2zmc 2zmd 3cek 3dbq 3gfw 3h9f 3hmn 3hmo 3hmp 3vqu 3w1f 3wyx 3wyy 3wzj 3wzk 4b94 4bhz 4bi0 4bi1 4bi2 4c4e 4c4f 4c4g 4c4h 4c4i 4c4j 4cv8 4cv9 4cva 4d2s 4h7x 4h7y 4js8 4jt3 4o6l 4zeg 5ap0 5ap2 5ap3 5ap4 5ap5 5ap6 5ap7 5eh0 5ehl 5eho 5ehy 5ei2 5ei6 5ei8 5ljj 5n7v 5n84 5n87 5n93 5n9s 5na0 5nad

(-) Related Entries Specified in the PDB File

5ap0 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap2 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap3 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap4 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap5 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap6 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.
5ap7 NATURALLY OCCURRING MUTATIONS IN THE MPS1 GENE PREDISPOSE CELLS TO KINASE INHIBITOR DRUG RESISTANCE.