Structure of PDB 4ocp Chain A Binding Site BS02

Receptor Information
>4ocp Chain A (length=355) Species: 216816 (Bifidobacterium longum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESNEVLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNT
SIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVY
KFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDT
PHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPL
RVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTA
LEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTME
CGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVA
DIMEA
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 chain4ocp Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ocp Insights into the binding specificity and catalytic mechanism of N-acetylhexosamine 1-phosphate kinases through multiple reaction complexes.
Resolution1.938 Å
Binding residue
(original residue number in PDB)		G30 N33 I46 Q48 F104 I105 I227 D228
Binding residue
(residue number reindexed from 1)		G28 N31 I44 Q46 F102 I103 I225 D226
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=6.10,Kd=0.8uM
Enzymatic activity
Enzyme Commision number 2.7.1.162: N-acetylhexosamine 1-kinase.
Gene Ontology
Molecular Function
GO:0004413 homoserine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009088 threonine biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ocp, PDBe:4ocp, PDBj:4ocp
PDBsum4ocp
PubMed24816108
UniProtE8MF12|NAHK_BIFL2 N-acetylhexosamine 1-kinase (Gene Name=nahK)

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