Structure of PDB 8sif Chain A Binding Site BS01

Receptor Information
>8sif Chain A (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQ
PDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIML
FGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTR
AFDKLNKW
Ligand information
Ligand IDZX4
InChIInChI=1S/C25H32N10O6S/c26-19-16-21(30-9-29-19)35(10-31-16)23-18(37)17(36)14(41-23)8-42-12-3-5-34(13(6-12)24(39)40)4-1-2-11-7-28-20-15(11)22(38)33-25(27)32-20/h7,9-10,12-14,17-18,23,36-37H,1-6,8H2,(H,39,40)(H2,26,29,30)(H4,27,28,32,33,38)/t12-,13-,14-,17-,18-,23-/m1/s1
InChIKeyAOZGSZXCWJDLPF-LVEUASCASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
ACDLabs 12.01O=C(O)C1CC(CCN1CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385NC1=Nc2[nH]cc(CCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2C(=O)N1
CACTVS 3.385NC1=Nc2[nH]cc(CCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2C(=O)N1
FormulaC25 H32 N10 O6 S
Name5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine
ChEMBL
DrugBank
ZINC
PDB chain8sif Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8sif The first bisubstrate inhibitor of HPPK exhibiting cell permeability
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T42 Y53 N55 D95 D97 I98 R110 L111 T112 H115 Y116 R121 F123
Binding residue
(residue number reindexed from 1)		T42 Y53 N55 D95 D97 I98 R110 L111 T112 H115 Y116 R121 F123
Annotation score1
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:0016310 phosphorylation
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sif, PDBe:8sif, PDBj:8sif
PDBsum8sif
PubMed
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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