Structure of PDB 6hkz Chain A Binding Site BS04

Receptor Information
>6hkz Chain A (length=694) 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
EFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHS
VYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVL
RKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFS
NPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFP
GIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
Ligand information
Ligand IDGBZ
InChIInChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
InChIKeyAFDHXMJDHQVEHD-OALUTQOASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
FormulaC26 H30 F N5 O9
Name(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
ChEMBLCHEMBL4280968
DrugBank
ZINC
PDB chain6hkz Chain A Residue 818 [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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PDB6hkz 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		R210 N257 E424 L428 R463 D465 G518 N519 R534 R536 S547 G548 Y552 H553 K699 Y700
Binding residue
(residue number reindexed from 1)		R156 N203 E370 L374 R409 D411 G464 N465 R480 R482 S493 G494 Y498 H499 K643 Y644
Annotation score1
Binding affinityMOAD: ic50=0.13nM
PDBbind-CN: -logKd/Ki=9.89,IC50=0.13nM
BindingDB: IC50=0.130000nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hkz, PDBe:6hkz, PDBj:6hkz
PDBsum6hkz
PubMed30429952
UniProtQ04609|FOLH1_HUMAN Glutamate carboxypeptidase 2 (Gene Name=FOLH1)

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