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(-) Description

Title :  HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 2
 
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 :  2.50
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, 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 3,6PF-2-K/FRU-2,6-P2AS E BRAIN/PLACENTA-TYPE ISOZYME, RENAL CARCINOMA ANTIGEN NY-REN-56, IPFK-2, HUMAN PFKFB3

 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
1F6P1Ligand/IonFRUCTOSE-6-PHOSPHATE
2PHS1Ligand/IonPHOSPHONIC ACID
3PO41Ligand/IonPHOSPHATE ION
4S6L1Ligand/Ion2-AMINO-N-[4-(2-AMINO-1-BENZYL-3-CYANO-INDOL-5-YL)OXYPHENYL]ACETAMIDE
Biological Unit 1 (4, 8)
No.NameCountTypeFull Name
1F6P2Ligand/IonFRUCTOSE-6-PHOSPHATE
2PHS2Ligand/IonPHOSPHONIC ACID
3PO42Ligand/IonPHOSPHATE ION
4S6L2Ligand/Ion2-AMINO-N-[4-(2-AMINO-1-BENZYL-3-CYANO-INDOL-5-YL)OXYPHENYL]ACETAMIDE

(-) 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:1448BINDING SITE FOR RESIDUE PHS A1446
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:2020 , HOH A:2021BINDING SITE FOR RESIDUE PO4 A1447
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:1446 , HOH A:2112 , HOH A:2148 , HOH A:2164BINDING SITE FOR RESIDUE F6P A1448
4AC4SOFTWAREARG A:45 , TYR A:49 , ILE A:50 , CYS A:154 , VAL A:159 , ASN A:163 , VAL A:214 , VAL A:217 , GLY A:218 , PHE A:221 , LEU A:238 , MET A:239 , ILE A:241 , HIS A:242 , VAL A:243 , HOH A:2098BINDING SITE FOR RESIDUE S6L A1449

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (0, 0)

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

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 5AJW)

(-) Sequences/Alignments

Asymmetric 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    
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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........hhhhhhhhhhhhhhhhhh.....eeee..hhhhhhhhhh.....ee.hhhh...hhhhh..hhhhhhhhhhhhhhhhhhh..........hhhhhhhhhhhhhhhhhhh..eeeeehhhhhhhhhhhhh.....hhhhh.....eeeeeeee..eeeeeeee............. Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5ajw A   1 PLELTQSRVQKIWVPVDHRPSLPRSNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS 445
                                    10        20    ||  36        46        56        66        76        86        96       106       116       126       136       146       156       166       176       186       196       206       216       226       236       246       256       266       276       286       296       306       316       326       336       346       356       366       376       386       396       406       416       426       436         
                                                   25|                                                                                                                                                                                                                                                                                                                                                                                                                             
                                                    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 5AJW)

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (18, 18)

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  F263_HUMAN | Q16875
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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 5ajx 5ajy 5ajz 5ak0

(-) Related Entries Specified in the PDB File

5ajv HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 1
5ajx HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 3
5ajy HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 4
5ajz HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 5
5ak0 HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 6