Structure of PDB 6jdo Chain B Binding Site BS03

Receptor Information
>6jdo Chain B (length=291) Species: 747 (Pasteurella multocida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRCLALDIGGTKIASAIVTDGKIEQRQQIATPQADAANAMHDTLANILAL
YAGQFDYVAVASTGIINHGVLTALNPKNLGGLAEFPLKESIARHTDKPIG
LLNDVQAAACAEYKDEDKNAVQNFVFITVSTGVGGGIILERRLLTEPNGV
AGHIGHTLADPNGPVCGCGRVGCVEAVAAGRAIEAVSSQWNPPCTPKQAF
ELFRKNDEKATALIQRSASAIANLIADLVIGLDVQKVVVGGSVGLAEGYL
PLVKQYLNTMPHFYHCTVEQARHGQDAGLLGAAWWVADCLK
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 chain6jdo Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jdo Structure and Function of N‐Acetylmannosamine Kinases from Pathogenic Bacteria.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		S130 T131 G180 P196 F200 S242
Binding residue
(residue number reindexed from 1)		S130 T131 G180 P196 F200 S242
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.60: N-acylmannosamine kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0009384 N-acylmannosamine kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016310 phosphorylation
GO:0019262 N-acetylneuraminate catabolic process
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jdo, PDBe:6jdo, PDBj:6jdo
PDBsum6jdo
PubMed
UniProtQ9CKB3|NANK_PASMU N-acetylmannosamine kinase (Gene Name=nanK)

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