Structure of PDB 3kia Chain C Binding Site BS01

Receptor Information
>3kia Chain C (length=308) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGPASAAEWFRQRSYDYGQFPPEDLARRKRELGLTVSAVLPSRNVADTVG
GIIDEIHALNERAPLIDQILVVDADSEDGTAGVAASHGAEVYSENELMSG
YGDAHGKGDAMWRALSVTRGDLVLYIDADTRDFRPQLAYGVLGPVLEVPG
VRFVKAAYRRPEDGGGRVTELTAKPLFNLFYPELAGFVQPLAGEFVADRE
LFCSIPFLTGYAVETGIMIDVLKKVGLGAMAQVDLGERQNRHLRDLSRMS
YAVVRAVARRLRQEGRLQQLSFFQLSDYLHAVATPEGLKLQEYVEELVER
PPINEVLR
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 chain3kia Chain C Residue 336 [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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PDB3kia Functional and structural characterization of a novel mannosyl-3-phosphoglycerate synthase from Rubrobacter xylanophilus reveals its dual substrate specificity
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P49 S50 R51 E102 G114 K115 D135 A136 D137 Y227
Binding residue
(residue number reindexed from 1)		P41 S42 R43 E94 G106 K107 D127 A128 D129 Y211
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) P72 T231 Q248 E253 R254
Catalytic site (residue number reindexed from 1) P64 T215 Q232 E237 R238
Enzyme Commision number 2.4.1.266: glucosyl-3-phosphoglycerate synthase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0050504 mannosyl-3-phosphoglycerate synthase activity

View graph for
Molecular Function
External links
PDB RCSB:3kia, PDBe:3kia, PDBj:3kia
PDBsum3kia
PubMed21166895
UniProtB7SY86

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