Structure of PDB 3quo Chain A Binding Site BS01

Receptor Information
>3quo Chain A (length=265) Species: 43759 (Streptomyces wedmorensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSHMTPDFLAIKVGGSLFSRKDEPGSLDDDAVTRFARNFAR
LAETYRGRMVLISGGGAFGHGAIRDHDSTHAFSLAGLTEATFEVKKRWAE
KLRGIGVDAFPLQLAAMCTLRNGIPQLRSEVLRDVLDHGALPVLAGDALF
DEHGKLWAFSSDRVPEVLLPMVEGRLRVVTLTDVDGIVTDTILPEVDARS
PEQAYAALWGSSAMHTKLDALVTCARRGAECFIMRGDPGSDLEFLTAPFS
SWPAHVRSTRITTTA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3quo Chain A Residue 1260 [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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PDB3quo Structural and biochemical insights into the mechanism of fosfomycin phosphorylation by fosfomycin resistance kinase FomA.
Resolution1.58 Å
Binding residue
(original residue number in PDB)
G11 G12 S13 K18 T170 D171 V172 G174 I175 V176 A200 L201 S204 S205 A212 M213 K216
Binding residue
(residue number reindexed from 1)
G23 G24 S25 K30 T182 D183 V184 G186 I187 V188 A207 L208 S211 S212 A213 M214 K217
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.26: isopentenyl phosphate kinase.
Gene Ontology
Molecular Function
GO:0004349 glutamate 5-kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0102043 isopentenyl phosphate kinase activity
Biological Process
GO:0006561 proline biosynthetic process
GO:0008299 isoprenoid biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:3quo, PDBe:3quo, PDBj:3quo
PDBsum3quo
PubMed21728358
UniProtQ56187

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