Structure of PDB 8egl Chain B Binding Site BS01

Receptor Information
>8egl Chain B (length=193) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGTLYIVSAPSGAGKTSLVKALLDAAPEVRVSVSHTTRGMRPGEVDGVNY
HFTSREEFLAMLERNEFLEHAEVFGNLYGTSQRWVEKTLAEGLDLILEID
WQGAQQVRRLMPEAQSIFILPPSQEALRQRLTNRRRMREAVSEMSHYVEY
DHLVINDDFAHALDDLKAIFRARQLRQDAQQQRHAELLGRLLA
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 chain8egl Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8egl Crystal Structure of Guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP and ADP
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S12 G13 G15 K16 T17 S18 R131 R135 N166 F169
Binding residue
(residue number reindexed from 1)		S11 G12 G14 K15 T16 S17 R130 R134 N156 F159
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.8: guanylate kinase.
Gene Ontology
Molecular Function
GO:0004385 guanylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006163 purine nucleotide metabolic process
GO:0016310 phosphorylation
GO:0046037 GMP metabolic process
GO:0046710 GDP metabolic process
Cellular Component
GO:0005737 cytoplasm
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:8egl, PDBe:8egl, PDBj:8egl
PDBsum8egl
PubMed
UniProtQ9HTM2|KGUA_PSEAE Guanylate kinase (Gene Name=gmk)

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