Structure of PDB 2bo8 Chain E Binding Site BS01

Receptor Information
>2bo8 Chain E (length=380) Species: 29549 (Rhodothermus marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAP
EISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDA
DITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLW
PHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQ
QGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIH
RQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGL
RTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNY
TMTVALRGYDYAQQYLYRMLGRYRYQAALE
Ligand information
Ligand IDGDX
InChIInChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1
InChIKeyDNBSDUDYNPJVCN-ZXTXFPBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)[CH](O)[CH]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3O)O)O)N
FormulaC16 H23 N5 O17 P2
NameGUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER
ChEMBL
DrugBankDB04023
ZINCZINC000008216635
PDB chain2bo8 Chain E Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bo8 Structural dissection and high-throughput screening of mannosylglycerate synthase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P7 F8 K9 E11 I35 Q66 G75 K76 D100 A101 D102 L163 G165 W189 D192 H217 R218 Y220 M229
Binding residue
(residue number reindexed from 1)		P6 F7 K8 E10 I34 Q65 G74 K75 D99 A100 D101 L162 G164 W188 D191 H216 R217 Y219 M228
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.269: mannosylglycerate synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016758 hexosyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0102921 mannosylglycerate synthase activity
Biological Process
GO:0051479 mannosylglycerate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bo8, PDBe:2bo8, PDBj:2bo8
PDBsum2bo8
PubMed15951819
UniProtQ9RFR0|MGS_RHOMR Mannosylglycerate synthase (Gene Name=mgs)

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