Structure of PDB 3h61 Chain D Binding Site BS03

Receptor Information
>3h61 Chain D (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSGPKLEDGKVTISFMKELMQWYKDQKKLHRKCAYQILVQVKEVLSKLST
LVETTLKETEKITVCGDTHGQFYDLLNIFELNGLPSETNPYIFNGDFVDR
GSFSVEVILTLFGFKLLYPDHFHLLRGNHETDNMNQIYGFEGEVKAKYTA
QMYELFSEVFEWLPLAQCINGKVLIMHGGLFSEDGVTLDDIRKIERNRQP
PDSGPMCDLLWSDPQPQNGRSISKRGVSCQFGPDVTKAFLEENNLDYIIR
SHEVKAEGYEVAHGGRCVTVFSAPNYCDQMGNKASYIHLQGSDLRPQFHQ
FTAVPHPNVKPMAYA
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 chain3h61 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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PDB3h61 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D242 H244 D271 R275 H304 R400 H427 E428 F446 Y451
Binding residue
(residue number reindexed from 1)		D67 H69 D96 R100 H129 R225 H252 E253 F271 Y276
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:3h61, PDBe:3h61, PDBj:3h61
PDBsum3h61
PubMed19601647
UniProtP53041|PPP5_HUMAN Serine/threonine-protein phosphatase 5 (Gene Name=PPP5C)

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