Structure of PDB 2wvl Chain A Binding Site BS01

Receptor Information
>2wvl Chain A (length=385) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLEIPNHTERFGVVRLHEVQRILELDSGRVRDESPAVGLRRLDDADLRD
VLEQTAIVVPTRNERLKLLEGVLSGIPHEALILVASNSSPDRFQMERDLL
EEFAHLTERPALIFHQKDPALAEALRAGGYPHPIGEDGLVRSGKAEGMIL
ALVFAALSGRRYVGFIDADNYFPGAVWEYVRAYAAGFLMAKTPFAMVRIL
WRYKPGVVFRRYGRVSERNNRALNQLIGGVSGFETDVVKTANAGEHAMSL
GLALRLPLASGYAVEPQELVSLLELYGGVFPLEDEEVLQHGVEIFQIETR
NPHLHENKGDEHIRDMLLACLATVYHSKLATEEVRQSVLEELQAAGALAP
GEEPPPPVLYPPLSSLDLQAVRKALRGHFSRFRVP
Ligand information
Ligand IDGDD
InChIInChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
InChIKeyMVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)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)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
FormulaC16 H25 N5 O16 P2
NameGUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE
ChEMBL
DrugBank
ZINCZINC000008215581
PDB chain2wvl Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wvl Structural Analysis of Thermus Thermophilus Hb27 Mannosyl-3-Phosphoglycerate Synthase Provides Evidence for a Second Catalytic Metal Ion and New Insight Into the Retaining Mechanism of Glycosyltransferases.
Resolution2.806 Å
Binding residue
(original residue number in PDB)		P60 T61 R62 E64 A85 N87 Q116 G143 K144 D167 A168 D169 N248 A249 G250 E271
Binding residue
(residue number reindexed from 1)		P60 T61 R62 E64 A85 N87 Q116 G143 K144 D167 A168 D169 N242 A243 G244 E265
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0050504 mannosyl-3-phosphoglycerate synthase activity
Biological Process
GO:0051479 mannosylglycerate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wvl, PDBe:2wvl, PDBj:2wvl
PDBsum2wvl
PubMed20356840
UniProtQ72K30

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