Structure of PDB 3tr0 Chain A Binding Site BS01

Receptor Information
>3tr0 Chain A (length=201) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKANLFIISAPSGAGKTSLVRALVKALAEIKISISHTTRPKRPGDQEGVD
YFFIDETRFQAMVKEGAFLEHATIYERHYGTEKDWVLRQLKAGRDVLLEI
DWQGARQIRELFPPALSIFILPPSIEALRERLIKRRQDDTAIIEQRLALA
REEMAHYKEFDYLVVNDNFDQAVQNLIHIISAERLQRDVQEKKLSRLLAE
L
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain3tr0 Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tr0 Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution1.851 Å
Binding residue
(original residue number in PDB)		K17 S36 R40 Y52 E71 I75 Y80 G81 E100 I101 D102
Binding residue
(residue number reindexed from 1)		K16 S35 R39 Y51 E70 I74 Y79 G80 E99 I100 D101
Annotation score4
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:3tr0, PDBe:3tr0, PDBj:3tr0
PDBsum3tr0
PubMed26033498
UniProtQ83EL7|KGUA_COXBU Guanylate kinase (Gene Name=gmk)

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