Structure of PDB 2anb Chain A Binding Site BS01

Receptor Information
>2anb Chain A (length=206) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQGTLYIVSAPSGAGKSSLIQALLKTQPLYDTQVSVSHTTRQPRPGEVHG
EHYFFVNHDEFKEMISRDAFLEHAEVFGNYYGTSREAIEQVLATGVDVFL
DIDWQGAQQIRQKMPHARSIFILPPSKIELDRRLRGRGQDSEEVIAKRMA
QAVAEMSHYAEYDYLIVNDDFDTALTDLKTIIRAERLRMSRQKQRHDALI
SKLLAD
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 chain2anb Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2anb Calorimetric and crystallographic analysis of the oligomeric structure of Escherichia coli GMP kinase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K17 S38 R42 R45 Y54 E73 V77 F78 Y82 G83 D102 I103 D104 R149
Binding residue
(residue number reindexed from 1)		K16 S37 R41 R44 Y53 E72 V76 F77 Y81 G82 D101 I102 D103 R148
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
GO:0042802 identical protein binding
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
View graph for
Cellular Component
External links
PDB RCSB:2anb, PDBe:2anb, PDBj:2anb
PDBsum2anb
PubMed16140325
UniProtP60546|KGUA_ECOLI Guanylate kinase (Gene Name=gmk)

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