Structure of PDB 3fee Chain A Binding Site BS04

Receptor Information
>3fee Chain A (length=689) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRWKLVSEMKAENIKSFLRSFTKLPHLAGTEQNFLLAKKIQTQWKKFGL
DSAKLVHYDVLLSYPNETNANYISIVDEHETEIFKTSLEPPPDGYENVTN
IVPPYNAFSAQGMPEGDLVYVNYARTEDFFKLEREMGINCTGKIVIARYG
KIFRGNKVKNAMLAGAIGIILYSDPADYFAPEVQPYPKGWNLPGTAAQRG
NVLNLNGAGDPLTPGYPAKEYTFRLDVEEGVGIPRIPVHPIGYNDAEILL
RYLGGIAPPDKSWKGALNVSYSIGPGFTGSSFRKVRMHVYNINKITRIYN
VVGTIRGSVEPDRYVILGGHRDSWVFGAIDPTSGVAVLQEIARSFGKLMS
KGWRPRRTIIFASWDAEEFGLLGSTEWAEENVKILQERSIAYINSDSSIE
GNYTLRVDCTPLLYQLVYKLTKEIPSPDDGFESKSLYESWLEKDPSPENK
NLPRINKLGSGSDFEAYFQRLGIASGRARYTKNDKYSSYPVYHTIYETFE
LVEKFYDPTFKKQLSVAQLRGALVYELVDSKIIPFNIQDYAEALKNYAAS
IYNLSKKHDQQLTDHGVSFDSLFSAVKNFSEAASDFHKRLIQVDLNNPIA
VRMMNDQLMLLERAFIDPLGLPGKLFYRHIIFAPSSHNKYAGESFPGIYD
AIFDIENKANSRLAWKEVKKHISIAAFTIQAAAGTLKEV
Ligand information
Ligand IDQUS
InChIInChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
InChIKeyASNFTDCKZKHJSW-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CN1OC(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)N1C(=O)NC(=O)O1
ACDLabs 10.04O=C1NC(=O)ON1CC(N)C(=O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1
CACTVS 3.341N[C@@H](CN1OC(=O)NC1=O)C(O)=O
FormulaC5 H7 N3 O5
Name(S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID;
QUISQUALATE
ChEMBLCHEMBL279956
DrugBankDB02999
ZINCZINC000000897456
PDB chain3fee Chain A Residue 741 [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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PDB3fee Structural insight into the evolutionary and pharmacologic homology of glutamate carboxypeptidases II and III
Resolution1.56 Å
Binding residue
(original residue number in PDB)		R200 N247 E414 G508 Y542 K689 Y690
Binding residue
(residue number reindexed from 1)		R154 N201 E367 G461 Y492 K639 Y640
Annotation score1
Binding affinityMOAD: Ki=230nM
PDBbind-CN: -logKd/Ki=6.64,Ki=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) H367 D377 E414 E415
Catalytic site (residue number reindexed from 1) H320 D330 E367 E368
Enzyme Commision number 3.4.17.21: glutamate carboxypeptidase II.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004181 metallocarboxypeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0008237 metallopeptidase activity
GO:0008239 dipeptidyl-peptidase activity
GO:0016805 dipeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fee, PDBe:3fee, PDBj:3fee
PDBsum3fee
PubMed19678840
UniProtQ9Y3Q0|NALD2_HUMAN N-acetylated-alpha-linked acidic dipeptidase 2 (Gene Name=NAALAD2)

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