Structure of PDB 3pb9 Chain X Binding Site BS01

Receptor Information
>3pb9 Chain X (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLPEARLRRVVGQLDPQRLWSTYLRPLLVVRTPGSPGNLQVRKFLEATL
RSLTAGWHVELDPFTASTPLGPVDFGNVVATLDPRAARHLTLACHYDSKL
FPPGSTPFVGATDSAVPCALLLELAQALDLELSRAKKQAAPVTLQLLFLD
GEEALKEWGPKDSLYGSRHLAQLMESIPHSPGPTRIQAIELFMLLDLLGA
PNPTFYSHFPRTVRWFHRLRSIEKRLHRLNLLQSHPQEVMYFQPGEPFGS
VEDDHIPFLRRGVPVLHLISTPFPAVWHTPADTEVNLHPPTVHNLCRILA
VFLAEYLGL
Ligand information
Ligand ID1BN
InChIInChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
InChIKeyKKKDZZRICRFGSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C(n1ccnc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2ccnc2
ACDLabs 10.04n1ccn(c1)Cc2ccccc2
FormulaC10 H10 N2
Name1-BENZYL-1H-IMIDAZOLE;
1-BENZYLIMIDAZOLE
ChEMBLCHEMBL14192
DrugBankDB04581
ZINCZINC000000169811
PDB chain3pb9 Chain X Residue 390 [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]
PDB3pb9 Structures of human Golgi-resident glutaminyl cyclase and its complexes with inhibitors reveal a large loop movement upon inhibitor binding
Resolution1.12 Å
Binding residue
(original residue number in PDB)		D186 E225 E226 W231 D269 E325 F346 W350 H351
Binding residue
(residue number reindexed from 1)		D113 E152 E153 W158 D196 E252 F273 W277 H278
Annotation score1
Binding affinityMOAD: Ki=0.262uM
PDBbind-CN: -logKd/Ki=6.58,Ki=0.262uM
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
Gene Ontology
Molecular Function
GO:0016603 glutaminyl-peptide cyclotransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3pb9, PDBe:3pb9, PDBj:3pb9
PDBsum3pb9
PubMed21288892
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

[Back to BioLiP]