Structure of PDB 3h64 Chain D Binding Site BS03

Receptor Information
>3h64 Chain D (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDGKVTISFMKELMQWYKDQKKLHRKCAYQILVQVKEVLSKLSTLVETTL
KETEKITVCGDTHGQFYDLLNIFELNGLPSETNPYIFNGDFVDRGSFSVE
VILTLFGFKLLYPDHFHLLRGNHETDNMNQIYGFEGEVKAKYTAQMYELF
SEVFEWLPLAQCINGKVLIMHGGLFSEDGVTLDDIRKIERNRQPPDSGPM
CDLLWSDPQPQNGRSISKRGVSCQFGPDVTKAFLEENNLDYIIRSHEVKA
EGYEVAHGGRCVTVFSAPNYCDQMGNKASYIHLQGSDLRPQFHQFTAVPH
PNVKPMAYA
Ligand information
Ligand IDENL
InChIInChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+
InChIKeyGXEKYRXVRROBEV-FBXFSONDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC2C(C(C1O2)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C1C(C(=O)O)C2OC1CC2
CACTVS 3.341OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(O)=O
FormulaC8 H10 O5
Name(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
Endothall
ChEMBLCHEMBL428650
DrugBank
ZINCZINC000003872447
PDB chain3h64 Chain D Residue 0 [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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PDB3h64 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D242 H244 R275 H304 R400 H427 F446 Y451
Binding residue
(residue number reindexed from 1)		D61 H63 R94 H123 R219 H246 F265 Y270
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:3h64, PDBe:3h64, PDBj:3h64
PDBsum3h64
PubMed19601647
UniProtP53041|PPP5_HUMAN Serine/threonine-protein phosphatase 5 (Gene Name=PPP5C)

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