Structure of PDB 3h63 Chain A Binding Site BS03

Receptor Information
>3h63 Chain A (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 IDNHC
InChIInChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
InChIKeyNMTNUQBORQILRK-XCVPVQRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
ACDLabs 10.04O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
OpenEye OEToolkits 1.5.0C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O
CACTVS 3.341C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
CACTVS 3.341C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O
FormulaC10 H14 O5
Name(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
Cantharidic acid
ChEMBLCHEMBL1234720
DrugBank
ZINCZINC000013783286
PDB chain3h63 Chain A Residue 1 [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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PDB3h63 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D242 H244 D271 R275 H304 R400 H427 F446 Y451
Binding residue
(residue number reindexed from 1)		D67 H69 D96 R100 H129 R225 H252 F271 Y276
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D242 H244 D271 D274 R275 N303 H304 H352 R400 H427
Catalytic site (residue number reindexed from 1) D67 H69 D96 D99 R100 N128 H129 H177 R225 H252
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:3h63, PDBe:3h63, PDBj:3h63
PDBsum3h63
PubMed19601647
UniProtP53041|PPP5_HUMAN Serine/threonine-protein phosphatase 5 (Gene Name=PPP5C)

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