Structure of PDB 2ch6 Chain B Binding Site BS01

Receptor Information
>2ch6 Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGVEGGGTRSEVLADGLSTNHIGTDKCVERINEMGVDPLVPLRSLGLSLS
GGEDAGRILIEELRDRFPYLSESYLITTDAAGSIATATPDGGVVLISGTG
SNCRLINPDGSESGCGGWGHMMGDEGSAYWIAHQAVKIVFDSIDNLEAAP
HDIGYVKQAMFHYFQVPDRLGILTHLYRDFDKCRFAGFCRKIAEGAQQGD
PLSRYIFRKAGEMLGRHIVAVLPEIDPVLFQGKIGLPILCVGSVWKSWEL
LKEGFLLALTQGREIQAQNFFSSFTLMKLRHSSALGGASLGARHMDYSAN
AIAFYSYTFS
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 chain2ch6 Chain B Residue 470 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ch6 Structures of Human N-Acetylglucosamine Kinase in Two Complexes with N-Acetylglucosamine and with Adp/Glucose: Insights Into Substrate Specificity and Regulation.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		G11 G12 T13 T127 A214 C217 R218 S271 K274 S275
Binding residue
(residue number reindexed from 1)		G6 G7 T8 T99 A186 C189 R190 S243 K246 S247
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.-
2.7.1.59: N-acetylglucosamine kinase.
2.7.1.60: N-acylmannosamine kinase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0045127 N-acetylglucosamine kinase activity
GO:0160047 muramyl dipeptide kinase activity
Biological Process
GO:0006044 N-acetylglucosamine metabolic process
GO:0006046 N-acetylglucosamine catabolic process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0006051 N-acetylmannosamine metabolic process
GO:0016310 phosphorylation
GO:0019262 N-acetylneuraminate catabolic process
GO:0032495 response to muramyl dipeptide
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0046835 carbohydrate phosphorylation
GO:0070434 positive regulation of nucleotide-binding oligomerization domain containing 2 signaling pathway
Cellular Component
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ch6, PDBe:2ch6, PDBj:2ch6
PDBsum2ch6
PubMed17010375
UniProtQ9UJ70|NAGK_HUMAN N-acetyl-D-glucosamine kinase (Gene Name=NAGK)

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