Structure of PDB 3qur Chain A Binding Site BS01

Receptor Information
>3qur Chain A (length=249) Species: 43759 (Streptomyces wedmorensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVPRGSHMTPDFLAIKVGGSLFSRKDEPGSLDDDAVTRFARNFARLAE
TYRGRMVLISGGGAAFSLAGLTEATFEVKKRWAEKLRGIGVDAFPLQLAA
MCTLRNGIPQLRSEVLRDVLDHGALPVLAGDALFDEHGKLWAFSSDRVPE
VLLPMVEGRLRVVTLTDVDGIVTDDTILPEVDARSPEQAYAALWGSSGAM
HTKLDALVTCARRGAECFIMRGDPGSDLEFLTAPFSSWPAHVRSTRITT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3qur Chain A Residue 1260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qur Structural and biochemical insights into the mechanism of fosfomycin phosphorylation by fosfomycin resistance kinase FomA.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		G11 S13 T170 D171 V172 G174 I175 V176 L201 S204 S205 A212 M213 K216
Binding residue
(residue number reindexed from 1)		G20 S22 T166 D167 V168 G170 I171 V172 L193 S196 S197 A199 M200 K203
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qur, PDBe:3qur, PDBj:3qur
PDBsum3qur
PubMed21728358
UniProtQ56187

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