Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T97071 | Target Info | |||
| Target Name | Glutamate carboxypeptidase II (GCPII) | ||||
| Synonyms | Pteroylpoly-gamma-glutamate carboxypeptidase; Prostate-specific membrane antigen; PSMA; PSM; NAALADase I; NAALAD1; N-acetylated-alpha-linked acidic dipeptidase I; Membrane glutamate carboxypeptidase; MGCP; Glutamate carboxypeptidase 2; GIG27; Folylpoly-gamma-glutamate carboxypeptidase; Folate hydrolase 1; FOLH; FGCP; Cell growth-inhibiting gene 27 protein | ||||
| Target Type | Successful Target | ||||
| Gene Name | FOLH1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2s)-2-[(N-Acetyl-L-Alpha-Aspartyl)amino]nonanoic Acid | Ligand Info | |||
| Canonical SMILES | CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C | ||||
| InChI | 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 | ||||
| InChIKey | IRKQLRPKWIMPEM-RYUDHWBXSA-N | ||||
| PubChem Compound ID | 53377505 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3SJG Human glutamate carboxypeptidase II (E424A inactive mutant ) in complex with N-acetyl-aspartyl-aminooctanoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
KHNMKAFLDE
64 LKAENIKKFL74 YNFTQIPHLA84 GTEQNFQLAK94 QIQSQWKEFG104 LDSVELAHYD 114 VLLSYPNKTH124 PNYISIINED134 GNEIFNTSLF144 EPPPPGYENV154 SDIVPPFSAF 164 SPQGMPEGDL174 VYVNYARTED184 FFKLERDMKI194 NCSGKIVIAR204 YGKVFRGNKV 214 KNAQLAGAKG224 VILYSDPADY234 FAPGVKSYPD244 GWNLPGGGVQ254 RGNILNLNGA 264 GDPLTPGYPA274 NEYAYRRGIA284 EAVGLPSIPV294 HPIGYYDAQK304 LLEKMGGSAP 314 PDSSWRGSLK324 VPYNVGPGFT334 GNFSTQKVKM344 HIHSTNEVTR354 IYNVIGTLRG 364 AVEPDRYVIL374 GGHRDSWVFG384 GIDPQSGAAV394 VHEIVRSFGT404 LKKEGWRPRR 414 TILFASWDAA424 EFGLLGSTEW434 AEENSRLLQE444 RGVAYINADS454 SIEGNYTLRV 464 DCTPLMYSLV474 HNLTKELKSP484 DEGFEGKSLY494 ESWTKKSPSP504 EFSGMPRISK 514 LGSGNDFEVF524 FQRLGIASGR534 ARYTKNWETN544 KFSGYPLYHS554 VYETYELVEK 564 FYDPMFKYHL574 TVAQVRGGMV584 FELANSIVLP594 FDCRDYAVVL604 RKYADKIYSI 614 SMKHPQEMKT624 YSVSFDSLFS634 AVKNFTEIAS644 KFSERLQDFD654 KSNPIVLRMM 664 NDQLMFLERA674 FIDPLGLPDR684 PFYRHVIYAP694 SSHNKYAGES704 FPGIYDALFD 714 IESKVDPSKA724 WGEVKRQIYV734 AAFTVQAAAE744 TLSEVA
|
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|
|
PHE209
3.516
ARG210
2.774
GLY256
4.591
ASN257
2.996
ASP387
3.426
ALA424
3.470
GLU425
3.596
PHE426
4.891
GLY427
3.444
LEU428
3.720
ASP453
2.990
SER454
3.162
GLU457
4.515
|
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| PDB ID: 3SJE X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-aminononanoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
KHNMKAFLDE
64 LKAENIKKFL74 YNFTQIPHLA84 GTEQNFQLAK94 QIQSQWKEFG104 LDSVELAHYD 114 VLLSYPNKTH124 PNYISIINED134 GNEIFNTSLF144 EPPPPGYENV154 SDIVPPFSAF 164 SPQGMPEGDL174 VYVNYARTED184 FFKLERDMKI194 NCSGKIVIAR204 YGKVFRGNKV 214 KNAQLAGAKG224 VILYSDPADY234 FAPGVKSYPD244 GWNLPGGGVQ254 RGNILNLNGA 264 GDPLTPGYPA274 NEYAYRRGIA284 EAVGLPSIPV294 HPIGYYDAQK304 LLEKMGGSAP 314 PDSSWRGSLK324 VPYNVGPGFT334 GNFSTQKVKM344 HIHSTNEVTR354 IYNVIGTLRG 364 AVEPDRYVIL374 GGHRDSWVFG384 GIDPQSGAAV394 VHEIVRSFGT404 LKKEGWRPRR 414 TILFASWDAA424 EFGLLGSTEW434 AEENSRLLQE444 RGVAYINADS454 SIEGNYTLRV 464 DCTPLMYSLV474 HNLTKELKSP484 DEGFEGKSLY494 ESWTKKSPSP504 EFSGMPRISK 514 LGSGNDFEVF524 FQRLGIASGR534 ARYTKNWETG548 YPLYHSVYET558 YELVEKFYDP 568 MFKYHLTVAQ578 VRGGMVFELA588 NSIVLPFDCR598 DYAVVLRKYA608 DKIYSISMKH 618 PQEMKTYSVS628 FDSLFSAVKN638 FTEIASKFSE648 RLQDFSNPIV660 LRMMNDQLMF 670 LERAFIDPLG680 LPDRPFYRHV690 IYAPSSHNKY700 AGESFPGIYD710 ALFDIESKVD 720 PSKAWGEVKR730 QIYVAAFTVQ740 AAAETLSEVA750
|
|||||
|
|
PHE209
3.706
ARG210
2.744
GLY256
4.574
ASN257
2.937
LEU261
4.444
ASP387
3.526
ALA424
3.200
GLU425
3.558
PHE426
4.627
GLY427
3.246
LEU428
3.851
ASP453
2.992
SER454
3.029
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel substrate-based inhibitors of human glutamate carboxypeptidase II with enhanced lipophilicity. J Med Chem. 2011 Nov 10;54(21):7535-46. | ||||
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