Structure of PDB 4ocp Chain A Binding Site BS01

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 IDGN1
InChIInChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyFZLJPEPAYPUMMR-FMDGEEDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE;
N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE;
N-acetyl-1-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-glucose
ChEMBLCHEMBL1233078
DrugBank
ZINCZINC000004096361
PDB chain4ocp Chain A Residue 401 [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)		H31 I32 F149 D208 K210 N213 D228 E254 C303 R306 Y317
Binding residue
(residue number reindexed from 1)		H29 I30 F147 D206 K208 N211 D226 E252 C301 R304 Y315
Annotation score3
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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