Structure of PDB 1s4e Chain E Binding Site BS02

Receptor Information
>1s4e Chain E (length=346) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KITVKSPGRVNLIGEHTDYTYGYVMPMAIDLYTIITAEKYDKVQLYSEHF
NEEKTFTLDNLTKGSWIDYVKGVLWVLIQEGYKIGGLKGKITGDLPLGAG
LSSSASFEVGILEVLNQLYNLNIDPLKKALLAKKAENEFVGVPCGILDQF
AVVFGKKDNVIFLDTQTLQYEYIPFPKDVSVLVFYTGVKELASSEYAERK
RIAEESLRILGKESSKEVTEKDLGKLPPLHRKFFSYIVRENARVLEVRDA
LKEGDIEKVGKILTTAHWDLAENYRVSCEELDFFVKKAMELGAYGARLTG
AGFGGSAIALVDKDKAKTIGDAILYLAKFSWKAKYFVVKPSDGVGV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1s4e Chain E Residue 4400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s4e Substrate specificity and mechanism from the structure of Pyrococcus furiosus galactokinase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S49 F52 W69 Y72 L100 G101 A102 S105 S106 S107 F110
Binding residue
(residue number reindexed from 1)		S47 F50 W66 Y69 L97 G98 A99 S102 S103 S104 F107
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.6: galactokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004335 galactokinase activity
GO:0005524 ATP binding
GO:0005534 galactose binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006012 galactose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1s4e, PDBe:1s4e, PDBj:1s4e
PDBsum1s4e
PubMed15003454
UniProtQ9HHB6|GAL1_PYRFU Galactokinase (Gene Name=galK)

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