Structure of PDB 2w27 Chain B Binding Site BS01

Receptor Information
>2w27 Chain B (length=395) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDPLDILTNIDDVLPYYQAIFSAEEQKVVGYEVLGRILADSEIQSLGPF
FLDAGIPEEYKLEVDNRIIRQALDRFLEADSDLLIFMNQDANLLMLDHGE
SFLELLKEYEAKGIELHRFVLEITEHNFEGDIEQLYHMLAYYRTYGIKIA
VDNIGKESSNLDRIALLSPDLLKIDLQALKSPSYEHVLYSISLLARKIGA
ALLYEDIEANFQLQYAWRNGGRYFQGYYLVSPSETFLERDVLKQRLKTEF
HQFITHEKKKLETVYEHSEQFYKRVHQAVTSLRKNNLSSDDDFIKKLAEE
LTDCSFRIYMCDEEGDQLTGNVFKQDGEWIYQPEYAEKNWSWRPYFLENI
MRMRNLRKGFFSDLYSDLETGEMIRTFSYPMDDQMYLFIDLPYSY
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 chain2w27 Chain B Residue 501 [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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PDB2w27 Crystal Structures of Ykui and its Complex with Second Messenger C-Di-Gmp Suggests Catalytic Mechanism of Phosphodiester Bond Cleavage by Eal Domains.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q19 N88 D210 E212 G230 Y231
Binding residue
(residue number reindexed from 1)		Q19 N88 D206 E208 G226 Y227
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) P16
Catalytic site (residue number reindexed from 1) P16
Enzyme Commision number ?
External links
PDB RCSB:2w27, PDBe:2w27, PDBj:2w27
PDBsum2w27
PubMed19244251
UniProtO35014|YKUI_BACSU Uncharacterized EAL-domain containing protein YkuI (Gene Name=ykuI)

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