Structure of PDB 4zvz Chain A Binding Site BS03

Receptor Information
>4zvz Chain A (length=312) 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
FTAVPHPNVKPM
Ligand information
Ligand ID4TF
InChIInChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1
InChIKeyKENGHAXMPKBHLS-CHHOWFRJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOCC1CC2C(C(C1O2)C(=O)O)C(=O)O
ACDLabs 12.01O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
CACTVS 3.385CCCOC[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O
CACTVS 3.385CCCOC[C@@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CCCOC[C@@H]1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O
FormulaC12 H18 O6
Name(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000584904934
PDB chain4zvz Chain A Residue 503 [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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PDB4zvz Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D242 H244 D271 R275 H304 R400 H427 E428 V429 Y451
Binding residue
(residue number reindexed from 1)		D67 H69 D96 R100 H129 R225 H252 E253 V254 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:4zvz, PDBe:4zvz, PDBj:4zvz
PDBsum4zvz
PubMed27002182
UniProtP53041|PPP5_HUMAN Serine/threonine-protein phosphatase 5 (Gene Name=PPP5C)

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