Structure of PDB 3w0r Chain A Binding Site BS01

Receptor Information
>3w0r Chain A (length=295) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVEKFLIEKFGSVSDLMQLSEGEESRAFSFDVGGRGYVLRVNSCADGFY
KDRYVYRHFASAALPIPEVLDIGEFSESLTYCISRRAQGVTLQDLPETEL
PAVLQPVAEVMDAIAAADLSQTSGFGPFGPQGIGQYTTWRDFICAIADPH
VYHWQTVMDDTVSASVAQALDELMLWAEDCPEVRHLVHADFGSANVLTDN
GRITAVIDWSEAMFGDPLYEVANIFFWRPWLACMEQQARYFERRHPELAG
SPRLRAYMLRIGLDQLYQSLVDGNFDDAAWAQGRCDAIVRSGAGT
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 chain3w0r 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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PDB3w0r Crystal structures of the ternary complex of APH(4)-Ia/Hph with hygromycin B and an ATP analog using a thermostable mutant.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L28 S29 A36 V47 R94 A95
Binding residue
(residue number reindexed from 1)		L20 S21 A28 V39 R86 A87
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.163: hygromycin B 4-O-kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3w0r, PDBe:3w0r, PDBj:3w0r
PDBsum3w0r
PubMed23747390
UniProtP00557|KHYB_ECOLX Hygromycin-B 4-O-kinase (Gene Name=hph)

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