Structure of PDB 2a2c Chain A Binding Site BS02

Receptor Information
>2a2c Chain A (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHI
DYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIDKT
KPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCC
AGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAK
LIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKL
LAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRC
LGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAP
ENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAG
WGGCTVSMVPADKLPSFLANVHKAYYQKQSLFATKPGGGALVLLEA
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 chain2a2c Chain A Residue 463 [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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PDB2a2c The molecular architecture of human N-acetylgalactosamine kinase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N83 Y88 W107 Y110 G136 S141 G143 S145 S146 S147 L150 N233 K234
Binding residue
(residue number reindexed from 1)		N82 Y87 W104 Y107 G133 S138 G140 S142 S143 S144 L147 N230 K231
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.157: N-acetylgalactosamine kinase.
Gene Ontology
Molecular Function
GO:0004335 galactokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0033858 N-acetylgalactosamine kinase activity
Biological Process
GO:0005975 carbohydrate metabolic 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
View graph for
Cellular Component
External links
PDB RCSB:2a2c, PDBe:2a2c, PDBj:2a2c
PDBsum2a2c
PubMed16006554
UniProtQ01415|GALK2_HUMAN N-acetylgalactosamine kinase (Gene Name=GALK2)

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