Structure of PDB 4ock Chain A Binding Site BS01

Receptor Information
>4ock 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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4ock Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ock Insights into the binding specificity and catalytic mechanism of N-acetylhexosamine 1-phosphate kinases through multiple reaction complexes.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		Y27 G30 H31 I32 N33 I46 Q48 F104 I105 K210 I227 D228
Binding residue
(residue number reindexed from 1)		Y25 G28 H29 I30 N31 I44 Q46 F102 I103 K208 I225 D226
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.08,Kd=8.3uM
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:4ock, PDBe:4ock, PDBj:4ock
PDBsum4ock
PubMed24816108
UniProtE8MF12|NAHK_BIFL2 N-acetylhexosamine 1-kinase (Gene Name=nahK)

[Back to BioLiP]