2026-08-15_00000121|ligand|9S7U

X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with an inhibitor Ac-gamma-Glu-Dap(thiooxalyl)-OH; X-ray diffraction 1.54Å

Protein #1 707 residues (98% resolved)

Raw Sequence ...

KSSNEATNITPKHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAMEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA

Canonical Sequence ...

Non polymer #2 A1JML

InChI=1S/C12H17N3O8S/c1-5(16)14-6(10(18)19)2-3-8(17)15-7(11(20)21)4-13-9(24)12(22)23/h6-7H,2-4H2,1H3,(H,13,24)(H,14,16)(H,15,17)(H,18,19)(H,20,21)(H,22,23)/t6-,7-/m0/s1

SMILES: CC(=O)N[C@@H](CCC(=O)N[C@@H](CNC(=S)C(=O)O)C(=O)O)C(=O)O

CC(=O)N[C@@H](CCC(=O)N[C@@H](CNC(=S)C(=O)O)C(=O)O)C(=O)O

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #6 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #7 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #8 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #9 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 hetero-2-2-2-2-2-mer

Reference