Structure of PDB 4wjm Chain A Binding Site BS01

Receptor Information
>4wjm Chain A (length=312) Species: 359391 (Brucella abortus 2308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMILCCGEALIDMLPRETTGGETAFQPFAGGSVFNTAIALGRLGV
PTGFFSGISSDFFGDVLRDTLARSNVDYSFAAISNRPTTLAFVRLVDGQA
RYAFYDENTAGRMLSRNDMPYVDETISAMLFGCISLISEPCGSVYETLLA
REAPNRVMFLDPNIRANLITVRKTHLTRMKRMIALADIVKLSDEDLDWFG
EKGSHDEIAAEWLKLGPKLVVITKGAHGAVAYTNHATVPVPGVKVDVVDT
VGAGDTVNAGILASLHSQGLLTKDALANLSEDQIHSAVALGVRAAAVTVS
RAGANPPWAHEM
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 chain4wjm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wjm Crystal structure of Fructokinase from Brucella abortus 2308 with bound AMPPNP
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T217 G219 A220 G222 G246 A247 G248 V251 V286 A289
Binding residue
(residue number reindexed from 1)		T223 G225 A226 G228 G252 A253 G254 V257 V292 A295
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G246 A247 G248 D249
Catalytic site (residue number reindexed from 1) G252 A253 G254 D255
Enzyme Commision number 2.7.1.4: fructokinase.
Gene Ontology
Molecular Function
GO:0008865 fructokinase activity
GO:0016301 kinase activity
Biological Process
GO:0006000 fructose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wjm, PDBe:4wjm, PDBj:4wjm
PDBsum4wjm
PubMed
UniProtQ2YNY7

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