Structure of PDB 5llb Chain D Binding Site BS02

Receptor Information
>5llb Chain D (length=240) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPRNVYEKQKHYLQIELLKFQKWVKENNKKVLIIFEGRDAAGKGGTIKRM
MEHLNPRGAKVIALEKPSEQERNQWYFQRYIEHLPSGGEIVLFDRSWYNR
AGVERVMGFCTEREYFLFLEQAPQLEKMLVDSGTMIIKFWFSVSQQEQKN
RFAARESHPLKQWKLSPIDKASLDKWDDYTEAKERMFIYTDKPYAPWVIV
KSDDKKRARLNAIRYILNNVDYDNKDHEVAIPPDPLIVGT
Ligand information
Ligand ID6YZ
InChIInChI=1S/C11H20N5O18P5/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(31-11)1-30-38(26,27)32-35(19,20)4-36(21,22)33-39(28,29)34-37(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H,28,29)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyLJGIQVJCHMLGQW-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H20 N5 O18 P5
Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain5llb Chain D Residue 303 [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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PDB5llb Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Resolution1.92 Å
Binding residue
(original residue number in PDB)
D62 A63 G65 K66 G67 K89 R118 V126 F132 R178 S189 I191
Binding residue
(residue number reindexed from 1)
D39 A40 G42 K43 G44 K66 R95 V103 F109 R155 S166 I168
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.4.-
Gene Ontology
Molecular Function
GO:0008976 polyphosphate kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006793 phosphorus metabolic process
GO:0016310 phosphorylation

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Molecular Function

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Biological Process
External links
PDB RCSB:5llb, PDBe:5llb, PDBj:5llb
PDBsum5llb
PubMed29531036
UniProtQ5NEQ5

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