Structure of PDB 3zwd Chain A Binding Site BS01

Receptor Information
>3zwd Chain A (length=251) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVFTDLDGTLLDERGELGPAREALERLRALGVPVVPVTAKTRKEVEALG
LEPPFIVENGGGLYLPRDWPVRAGRPKGGYRVVSLAWPYRKVRARLREAE
ALAGRPILGYGDLTAEAVARLTGLSREAARRAKAREYDETLVLCPEEVEA
VLEALEAVGLEWTHGGRFYHAAKGADKGRAVARLRALWPDPEEARFAVGL
GDSLNDLPLFRAVDLAVYVGRGDPPEGVLATPAPGPEGFRYAVERYLLPR
L
Ligand information
Ligand ID2M8
InChIInChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1
InChIKeyDDXCFDOPXBPUJC-SAYMMRJXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.2C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O
ACDLabs 12.01O=C(O)C(OC1OC(C(O)C(O)C1O)CO)CO
CACTVS 3.370OC[CH]1O[CH](O[CH](CO)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O
FormulaC9 H16 O9
Name(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid;
2-O-ALPHA-MANNOSYL-D-GLYCERATE;
(2R)-3-hydroxy-2-(alpha-D-mannosyloxy)propanoic acid;
(2R)-3-hydroxy-2-(D-mannosyloxy)propanoic acid;
(2R)-3-hydroxy-2-(mannosyloxy)propanoic acid
ChEMBL
DrugBank
ZINCZINC000004099160
PDB chain3zwd Chain A Residue 262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zwd The Three-Dimensional Structure of Mannosyl-3-Phosphoglycerate Phosphatase from Thermus Thermophilus Hb27: A New Member of the Haloalkanoic Acid Dehalogenase Superfamily.
Resolution1.917 Å
Binding residue
(original residue number in PDB)		A40 K41 E45 Y110 R135 T140 G165 R167 F168 H170
Binding residue
(residue number reindexed from 1)		A40 K41 E45 Y110 R135 T140 G165 R167 F168 H170
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.70: mannosyl-3-phosphoglycerate phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016791 phosphatase activity
GO:0046872 metal ion binding
GO:0050531 mannosyl-3-phosphoglycerate phosphatase activity
Biological Process
GO:0051479 mannosylglycerate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zwd, PDBe:3zwd, PDBj:3zwd
PDBsum3zwd
PubMed21961705
UniProtQ72K29

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