Structure of PDB 6an4 Chain A Binding Site BS01

Receptor Information

>6an4 Chain A (length=151) Species: 83333 (Escherichia coli K-12)

TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQ
PDYLNAAVALETSLAPEELLNHTQRIELQQGRVPRTLDLDIMLFGNEVIN
TERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNK
W

Ligand information

• Ligand ID: J1F
• InChI: InChI=1S/C24H32N13O10P/c1-24(2)16(32-13-18(35-24)33-23(26)34-20(13)42)21(43)28-4-11(39)36(8-48(44,45)46)5-10(38)27-3-9-14(40)15(41)22(47-9)37-7-31-12-17(25)29-6-30-19(12)37/h6-7,9,14-15,22,40-41H,3-5,8H2,1-2H3,(H,27,38)(H,28,43)(H2,25,29,30)(H2,44,45,46)(H4,26,33,34,35,42)/t9-,14-,15-,22-/m1/s1
• InChIKey: IHZBIHWJVSGIOO-MDNHXVGFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C
  ACDLabs 12.01: C(N(CC(NCC3C(C(C(n2cnc1c(ncnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4=C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O
  OpenEye OEToolkits 2.0.6: CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C
  CACTVS 3.385: CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
  CACTVS 3.385: CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
• Formula: C24 H32 N13 O10 P
• Name: ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid;
  5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
• PDB chain: 6an4 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6an4 Structural enzymology and inhibition of the bi-functional folate pathway enzyme HPPK-DHPS from the biowarfare agent Francisella tularensis
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): T42 P43 P44 L45 Y53 N55 Q74 E77 R82 D97 I98 L111 T112 H115 Y116 R121 F123
• Binding residue (residue number reindexed from 1): T42 P43 P44 L45 Y53 N55 Q74 E77 R82 D90 I91 L104 T105 H108 Y109 R114 F116
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R82 R92 D95 D97
• Catalytic site (residue number reindexed from 1): R82 R85 D88 D90
• Enzyme Commision number: 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity

Biological Process

• GO:0009396 folic acid-containing compound biosynthetic process
• GO:0016310 phosphorylation
• GO:0046654 tetrahydrofolate biosynthetic process
• GO:0046656 folic acid biosynthetic process

External links

• PDB: RCSB:6an4, PDBe:6an4, PDBj:6an4
• PDBsum: 6an4
• UniProt: P26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)