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(-) Description

Title :  HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 4
 
Authors :  S. Boyd, J. L. Brookfield, S. E. Critchlow, I. A. Cumming, N. J. Curtis, J. E. Debreczeni, S. L. Degorce, C. Donald, N. J. Evans, S. Groombridge P. Hopcroft, N. P. Jones, J. G. Kettle, S. Lamont, H. J. Lewis, P. Macfau S. B. Mcloughlin, L. J. M. Rigoreau, J. M. Smith, S. St-Gallay, J. K. Sto E. R. Wheatley, J. Winter, J. Wingfield
Date :  27 Feb 15  (Deposition) - 22 Apr 15  (Release) - 13 May 15  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.37
Chains :  Asym. Unit :  A
Biol. Unit 1:  A  (2x)
Keywords :  Transferase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  S. Boyd, J. L. Brookfield, S. E. Critchlow, I. A. Cumming, N. J. Curtis, J. Debreczeni, S. L. Degorce, C. Donald, N. J. Evans, S. Groombridge, P. Hopcroft, N. P. Jones, J. G. Kettle, S. Lamont, H. J. Lewis, P. Macfaull, S. B. Mcloughlin, L. J. M. Rigoreau, J. M. Smith, S. St-Gallay, J. K. Stock, A. P. Turnbull, E. R. Wheatley, J. Winter, J. Wingfield
Structure-Based Design Of Potent And Selective Inhibitors Of The Metabolic Kinase Pfkfb3.
J. Med. Chem. V. 58 3611 2015
PubMed-ID: 25849762  |  Reference-DOI: 10.1021/ACS.JMEDCHEM.5B00352

(-) Compounds

Molecule 1 - 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3
    Chains: A
    EC Number: 2.7.1.105, 3.1.3.46
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21
    Expression System Taxid: 511693
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606
    Synonym: 6PF-2-K/FRU-2,6-P2ASE 3,PFK/FBPASE 3,PFKFB3,6PF-2-K/FRU-2,6-P2ASE BRAIN/PLACENTA-TYPE ISOZYME, RENAL CARCINOMA ANTIGEN NY-REN-56,IPFK-2,6-PHOSPHOFRUCTO-2-KINASE, FRUCTOSE-2,6-BISPHOSPHATASE

 Structural Features

(-) Chains, Units

  1
Asymmetric Unit : A
Biological Unit 1 (2x): A

Summary Information (see also Sequences/Alignments below)

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

Asymmetric Unit (4, 4)
No.NameCountTypeFull Name
187T1Ligand/IonN-(4-{[3-(1-METHYL-1H-PYRAZOL-4-YL)-1H-INDOL-5-YL]OXY}PHENYL)GLYCINAMIDE
2F6P1Ligand/IonFRUCTOSE-6-PHOSPHATE
3PHS1Ligand/IonPHOSPHONIC ACID
4PO41Ligand/IonPHOSPHATE ION
Biological Unit 1 (4, 8)
No.NameCountTypeFull Name
187T2Ligand/IonN-(4-{[3-(1-METHYL-1H-PYRAZOL-4-YL)-1H-INDOL-5-YL]OXY}PHENYL)GLYCINAMIDE
2F6P2Ligand/IonFRUCTOSE-6-PHOSPHATE
3PHS2Ligand/IonPHOSPHONIC ACID
4PO42Ligand/IonPHOSPHATE ION

(-) Sites  (4, 4)

Asymmetric Unit (4, 4)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREARG A:252 , HIS A:253 , ASN A:259 , HIS A:387 , GLN A:388 , F6P A:1447BINDING SITE FOR RESIDUE PHS A1445
2AC2SOFTWARELEU A:42 , PRO A:43 , ALA A:44 , ARG A:45 , GLY A:46 , LYS A:47 , THR A:48 , LYS A:168 , HOH A:2013 , HOH A:2014BINDING SITE FOR RESIDUE PO4 A1446
3AC3SOFTWAREILE A:264 , GLY A:265 , GLU A:322 , TYR A:333 , ARG A:347 , LYS A:351 , TYR A:362 , GLN A:388 , ARG A:392 , PHS A:1445 , HOH A:2068 , HOH A:2090 , HOH A:2095 , HOH A:2105BINDING SITE FOR RESIDUE F6P A1447
4AC4SOFTWAREARG A:45 , ILE A:50 , SER A:152 , VAL A:159 , ASN A:163 , VAL A:217 , GLY A:218 , LEU A:238 , MET A:239 , ILE A:241 , HIS A:242 , VAL A:243 , HOH A:2011 , HOH A:2116BINDING SITE FOR RESIDUE 87T A1448

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (0, 0)

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

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 5AJY)

(-) Sequences/Alignments

Asymmetric Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
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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:439
                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ...eee......eee..............eeeeee.....hhhhhhhhhhhhhhhh...eeeeehhhhhhhhh....hhhhhh..hhhhhhhhhhhhhhhhhhhhhhhhhh...eeeee....hhhhhhhhhhhhhhh..eeeeeeee..hhhhhhhhhhhhh..hhhhh..hhhhhhhhhhhhhhhhhh...............eeeee....eeeee...hhhhhhhhhhhhhh......eeeee...hhhhhhh........hhhhhhhhhhhhhhhhhhh....eeee..hhhhhhhhhh.....ee.hhhh...hhhhh..hhhhhhhhhhhhhhhhhhh..........hhhhhhhhhhhhhhhhhhh..eeeeehhhhhhhhhhhhh.....hhhhh.....eeeeeeee..eeeeeeee............ Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5ajy A   1 PLELTQSRVQKIWVPVDHRPSLPRSCNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRER 444
                                    10        20     || 35        45        55        65        75        85        95       105       115       125       135       145       155       165       175       185       195       205       215       225       235       245       255       265       275       285       295       305       315       325       335       345       355       365       375       385       395       405       415       425       435         
                                                    26|                                                                                                                                                                                                                                                                                                                                                                                                                            
                                                     32
   Legend:   → Mismatch (orange background)
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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 5AJY)

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (18, 18)

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 Related Entries

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

UniProtKB/Swiss-Prot
        F263_HUMAN | Q16875: 2axn 2dwo 2dwp 2i1v 3qpu 3qpv 3qpw 4d4j 4d4k 4d4l 4d4m 4ma4 5ajv 5ajw 5ajx 5ajz 5ak0

(-) Related Entries Specified in the PDB File

5ajv HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 1
5ajw HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 2
5ajx HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 3
5ajz HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 5
5ak0 HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 6