Structure of PDB 3sjg Chain A Binding Site BS04

Receptor Information
>3sjg Chain A (length=696) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFG
LDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENV
SDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIAR
YGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQ
RGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQK
LLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTR
IYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGT
LKKEGWRPRRTILFASWDAAEFGLLGSTEWAEENSRLLQERGVAYINADS
SIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSP
EFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHS
VYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVL
RKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFD
KSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGES
FPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
Ligand information
Ligand IDSDR
InChIInChI=1S/C15H26N2O6/c1-3-4-5-6-7-8-11(15(22)23)17-14(21)12(9-13(19)20)16-10(2)18/h11-12H,3-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t11-,12-/m0/s1
InChIKeyIRKQLRPKWIMPEM-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
OpenEye OEToolkits 1.7.2CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
CACTVS 3.370CCCCCCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O
CACTVS 3.370CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)CCCCCCC)C(NC(=O)C)CC(=O)O
FormulaC15 H26 N2 O6
Name(2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid
ChEMBL
DrugBank
ZINCZINC000073198981
PDB chain3sjg 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3sjg Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F209 R210 N257 D387 A424 G427 D453 S454 G518 N519 R534 R536 Y552 H553 Y700
Binding residue
(residue number reindexed from 1)		F155 R156 N203 D333 A370 G373 D399 S400 G464 N465 R480 R482 Y498 H499 Y646
Annotation score3
Enzymatic activity
Enzyme Commision number 3.4.17.21: glutamate carboxypeptidase II.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004181 metallocarboxypeptidase activity
GO:0008233 peptidase activity
GO:0008237 metallopeptidase activity
GO:0016805 dipeptidase activity
GO:0046872 metal ion binding
GO:1904492 Ac-Asp-Glu binding
GO:1904493 tetrahydrofolyl-poly(glutamate) polymer binding
Biological Process
GO:0006508 proteolysis
GO:0006760 folic acid-containing compound metabolic process
GO:0035609 C-terminal protein deglutamylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3sjg, PDBe:3sjg, PDBj:3sjg
PDBsum3sjg
PubMed21923190
UniProtQ04609|FOLH1_HUMAN Glutamate carboxypeptidase 2 (Gene Name=FOLH1)

[Back to BioLiP]