Structure of PDB 7ule Chain A Binding Site BS01

Receptor Information
>7ule Chain A (length=248) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIR
RLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGN
VCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDT
NGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAF
ANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain7ule Chain A Residue 301 [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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PDB7ule A Universal Mechanism for Poly-glutamylation
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L11 P12 L13 I14 C39 S40 T41 V42 K45 N112 D150 T151 M206 G207 G209 G212 I213 P214
Binding residue
(residue number reindexed from 1)		L10 P11 L12 I13 C38 S39 T40 V41 K44 N111 D149 T150 M205 G206 G208 G211 I212 P213
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.31: coenzyme F420-0:L-glutamate ligase.
6.3.2.34: coenzyme F420-1:gamma-L-glutamate ligase.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0016874 ligase activity
GO:0043773 coenzyme F420-0 gamma-glutamyl ligase activity
GO:0046872 metal ion binding
GO:0052618 coenzyme F420-0:L-glutamate ligase activity
GO:0052619 coenzyme F420-1:gamma-L-glutamate ligase activity
Biological Process
GO:0052645 F420-0 metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ule, PDBe:7ule, PDBj:7ule
PDBsum7ule
PubMed
UniProtO28028|COFE_ARCFU Coenzyme F420:L-glutamate ligase (Gene Name=cofE)

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