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(-) Description

Title :  CRYSTAL STRUCTURE OF CHOLINE KINASE FROM CRYPTOSPORIDIUM PARVUM IOWA II, CGD3_2030
 
Authors :  W. Qiu, A. Wernimont, T. Hills, J. Lew, J. D. Artz, T. Xiao, A. Allali- Hassani, M. Vedadi, I. Kozieradzki, D. Cossar, C. Bountra, J. Weigelt, C. H. Arrowsmith, A. M. Edwards, R. Hui, D. Ma, Structural Genomics Consortium (Sgc)
Date :  31 Mar 10  (Deposition) - 07 Apr 10  (Release) - 07 Apr 10  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.35
Chains :  Asym./Biol. Unit :  A,B
Keywords :  Choline Kinase, Malaria, Structural Genomics, Structural Genomics Consortium, Sgc, Kinase, Transferase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  W. Qiu, A. Wernimont, T. Hills, J. Lew, J. D. Artz, T. Xiao, A. Allali-Hassani, M. Vedadi, I. Kozieradzki, D. Cossar, C. Bountra, J. Weigelt, C. H. Arrowsmith, A. M. Edwards, R. Hui, D. Ma
Crystal Structure Of Choline Kinase From Cryptosporidium Parvum Iowa Ii, Cgd3_2030
To Be Published
PubMed: search

(-) Compounds

Molecule 1 - CHOLINE KINASE
    Chains: A, B
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Taxid: 562
    Gene: CGD3_2030
    Organism Scientific: CRYPTOSPORIDIUM PARVUM
    Organism Taxid: 353152
    Strain: IOWA II
    Synonym: ETHANOLAMINE KINASE

 Structural Features

(-) Chains, Units

  12
Asymmetric/Biological Unit : AB

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (5, 11)

Asymmetric/Biological Unit (5, 11)
No.NameCountTypeFull Name
1ADP2Ligand/IonADENOSINE-5'-DIPHOSPHATE
2DME2Ligand/IonDECAMETHONIUM ION
3GOL1Ligand/IonGLYCEROL
4MG4Ligand/IonMAGNESIUM ION
5PT32Ligand/IonN-PROPYL-TARTRAMIC ACID

(-) Sites  (11, 11)

Asymmetric Unit (11, 11)
No.NameEvidenceResiduesDescription
01AC1SOFTWAREGLY A:81 , LEU A:82 , THR A:83 , ASN A:84 , LEU A:86 , LEU A:106 , ARG A:108 , GLU A:149 , GLU A:150 , PHE A:151 , ILE A:152 , ILE A:284 , ASP A:285 , MG A:426 , PT3 A:428 , GOL A:429 , HOH A:440 , HOH A:459 , HOH A:518 , HOH A:545BINDING SITE FOR RESIDUE ADP A 425
02AC2SOFTWAREASP A:285 , ADP A:425 , PT3 A:428 , HOH A:440 , HOH A:545BINDING SITE FOR RESIDUE MG A 426
03AC3SOFTWARESER A:80 , ASP A:268 , GLU A:304 , TYR A:309 , TRP A:371 , TRP A:374 , PHE A:389 , TYR A:394 , PT3 A:428 , GOL A:429BINDING SITE FOR RESIDUE DME A 427
04AC4SOFTWARELEU A:82 , ASP A:268 , GLN A:270 , ASN A:272 , ASP A:285 , TYR A:288 , ADP A:425 , MG A:426 , DME A:427 , GOL A:429 , HOH A:440 , HOH A:495 , HOH A:545BINDING SITE FOR RESIDUE PT3 A 428
05AC5SOFTWARESER A:80 , PRO A:156 , ASN A:272 , ADP A:425 , DME A:427 , PT3 A:428BINDING SITE FOR RESIDUE GOL A 429
06AC6SOFTWAREGLU A:271 , GLU A:304 , TYR A:307BINDING SITE FOR RESIDUE MG A 430
07AC7SOFTWAREILE B:78 , GLY B:81 , LEU B:82 , THR B:83 , ASN B:84 , LEU B:86 , ARG B:108 , GLU B:149 , GLU B:150 , PHE B:151 , ILE B:152 , ILE B:284 , MG B:426 , PT3 B:428 , HOH B:462 , HOH B:479 , HOH B:499 , HOH B:520BINDING SITE FOR RESIDUE ADP B 425
08AC8SOFTWAREADP B:425 , PT3 B:428 , HOH B:488BINDING SITE FOR RESIDUE MG B 426
09AC9SOFTWARESER B:80 , ASP B:268 , GLU B:304 , TYR B:309 , TRP B:371 , PHE B:389 , TYR B:394 , PT3 B:428BINDING SITE FOR RESIDUE DME B 427
10BC1SOFTWARELEU B:82 , ASP B:268 , GLN B:270 , ASN B:272 , ASN B:273 , ASP B:285 , TYR B:309 , TRP B:374 , ADP B:425 , MG B:426 , DME B:427 , HOH B:488BINDING SITE FOR RESIDUE PT3 B 428
11BC2SOFTWAREGLU B:271 , GLU B:304 , TYR B:307BINDING SITE FOR RESIDUE MG B 429

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 3MES)

(-) Cis Peptide Bonds  (4, 4)

Asymmetric/Biological Unit
No.Residues
1Gln A:314 -Pro A:315
2Leu A:415 -Pro A:416
3Gln B:314 -Pro B:315
4Leu B:415 -Pro B:416

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 3MES)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 3MES)

(-) Exons   (0, 0)

(no "Exon" information available for 3MES)

(-) 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:357
 aligned with Q5CUP2_CRYPI | Q5CUP2 from UniProtKB/TrEMBL  Length:405

    Alignment length:374
                                    40        50        60        70        80        90       100       110       120       130       140       150       160       170       180       190       200       210       220       230       240       250       260       270       280       290       300       310       320       330       340       350       360       370       380       390       400    
         Q5CUP2_CRYPI    31 DTEIIIGICRKNIPGWKEINESYIEVKQIFSGLTNQLFVVSIVNESMSLSLKHPRILFRIYGKHVGKFYDSKVELDVFRYLSNINIAPNIIADFPEGRIEEFIDGEPLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLWREEAKIQVSKNNFQIDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYSPAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIYDYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMTKAVEVFTLISHITWGLWSIARTPGYQPNSVEFDFTEYANTRFTHYLQKKKELIDQGILPLNSWLFN 404
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author hhhhhhhhhhhhh......hhh.eeeeee......eeeeeee...-----....eeeeee.....-...hhhhhhhhhhhhhhh.....eeeee..eeeee....ee..hhhhhhhhhhhhhhhhhhhhhhhhhhh...........hhhhhhhhhhhhhhhhhhh..--.hhhhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhh.eeee....hhh.eee....eee......eeeehhhhhhhhhhh..ee.........ee.hhhh.hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhh---------...hhhhhhhhhhhhhhhhhhhhhhh...hhhhh... Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 3mes A  50 DTEIIIGICRKNIPGWKEINESYIEVKQIFSGLTNQLFVVSIVNE-----LKHPRILFRIYGKHV-KFYDSKVELDVFRYLSNINIAPNIIADFPEGRIEEFIDGEPLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLWREEAKIQVSKNN--IDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYSPAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIYDYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMTKAVEVFTLISHITWGLWSIA---------VEFDFTEYANTRFTHYLQKKKELIDQGILPLNSWLFN 423
                                    59        69        79        89    |    -|      109    | |119       129       139       149       159       169       179       189       199       209       | -|      229       239       249       259       269       279       289       299       309       319       329       339       349       359       369       | -       389       399       409       419    
                                                                       94   100           114 |                                                                                                  217  |                                                                                                                                                          377       387                                    
                                                                                            116                                                                                                     220                                                                                                                                                                                                           


Chain B from PDB  Type:PROTEIN  Length:358
 aligned with Q5CUP2_CRYPI | Q5CUP2 from UniProtKB/TrEMBL  Length:405

    Alignment length:374
                                    40        50        60        70        80        90       100       110       120       130       140       150       160       170       180       190       200       210       220       230       240       250       260       270       280       290       300       310       320       330       340       350       360       370       380       390       400    
         Q5CUP2_CRYPI    31 DTEIIIGICRKNIPGWKEINESYIEVKQIFSGLTNQLFVVSIVNESMSLSLKHPRILFRIYGKHVGKFYDSKVELDVFRYLSNINIAPNIIADFPEGRIEEFIDGEPLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLWREEAKIQVSKNNFQIDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYSPAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIYDYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMTKAVEVFTLISHITWGLWSIARTPGYQPNSVEFDFTEYANTRFTHYLQKKKELIDQGILPLNSWLFN 404
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author hhhhhhhhhhhhh......hhh.eeeeee......eeeeeee...-----....eeeeee.....--..hhhhhhhhhhhhhhh.....eeeee..eeeee....ee...hhhhhhhhhhhhhhhhhhhhhhhh.............hhhhhhhhhhhhhhhhhhh..-..hhhhhhhhhhhh.hhhhhhh.....hhhhhhhhhh.hhhh.eeee....hhh.eee....eee......eeeehhhhhhhhhhh..ee.........ee.hhhh.hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhh--------....hhhhhhhhhhhhhhhhhhhhhhh...hhhhh... Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 3mes B  50 DTEIIIGICRKNIPGWKEINESYIEVKQIFSGLTNQLFVVSIVNE-----LKHPRILFRIYGKHV--FYDSKVELDVFRYLSNINIAPNIIADFPEGRIEEFIDGEPLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLWREEAKIQVSKNN-QIDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYSPAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIYDYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMTKAVEVFTLISHITWGLWSIA--------SVEFDFTEYANTRFTHYLQKKKELIDQGILPLNSWLFN 423
                                    59        69        79        89    |    -|      109    |  119       129       139       149       159       169       179       189       199       209       219       229       239       249       259       269       279       289       299       309       319       329       339       349       359       369       | -      |389       399       409       419    
                                                                       94   100           114  |                                                                                                 217 |                                                                                                                                                           377      386                                     
                                                                                             117                                                                                                   219
   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 3MES)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 3MES)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 3MES)

(-) Gene Ontology  (4, 4)

Asymmetric/Biological Unit(hide GO term definitions)
Chain A,B   (Q5CUP2_CRYPI | Q5CUP2)
molecular function
    GO:0016301    kinase activity    Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
    GO:0046872    metal ion binding    Interacting selectively and non-covalently with any metal ion.
    GO:0000166    nucleotide binding    Interacting selectively and non-covalently with a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
biological process
    GO:0016310    phosphorylation    The process of introducing a phosphate group into a molecule, usually with the formation of a phosphoric ester, a phosphoric anhydride or a phosphoric amide.

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 Related Entries

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(-) Related Entries Specified in the PDB File

3c5i PLASMODIUM KNOWLESI HOMOLOGUE
3fi8 PLASMODIUM FALCIPARUM HOMOLOGUE