Structure of PDB 4jz0 Chain A Binding Site BS04

Receptor Information
>4jz0 Chain A (length=692) 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
LKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADS
SIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSP
EFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKGYPLYHSVY
ETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRK
YADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNP
IVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGI
YDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
Ligand information
Ligand IDT01
InChIInChI=1S/C20H25FN3O13P/c21-11-3-1-10(2-4-11)17(28)23-12(18(29)30)5-7-15(25)22-14(20(33)34)9-37-38(35,36)24-13(19(31)32)6-8-16(26)27/h1-4,12-14H,5-9H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)(H2,24,35,36)/t12-,13-,14-/m0/s1
InChIKeyMVGKQICKXWWQHS-IHRRRGAJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
CACTVS 3.370OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.370OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O
FormulaC20 H25 F N3 O13 P
NameN-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
ChEMBL
DrugBank
ZINCZINC000043208703
PDB chain4jz0 Chain A Residue 818 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jz0 A high affinity 18F-labeled phosphoramidate peptidomimetic inhibitor as a PSMA-targeted PET imaging agent for prostate cancer
Resolution1.83 Å
Binding residue
(original residue number in PDB)		R210 Y234 D387 E424 E425 L428 G518 N519 R534 R536 Y552 H553 K699 Y700
Binding residue
(residue number reindexed from 1)		R156 Y180 D333 E370 E371 L374 G464 N465 R480 R482 Y496 H497 K641 Y642
Annotation score1
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:4jz0, PDBe:4jz0, PDBj:4jz0
PDBsum4jz0
PubMed
UniProtQ04609|FOLH1_HUMAN Glutamate carboxypeptidase 2 (Gene Name=FOLH1)

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