Structure of PDB 4b1d Chain A Binding Site BS01

Receptor Information
>4b1d Chain A (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGY
Ligand information
Ligand ID6TG
InChIInChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1
InChIKeyPZSMDBYYYKPYFV-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)[C@]2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)C2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4
ACDLabs 12.01N1=C(C(=NC1(c2cc(c(OC)c(c2)C)C)c4cccc(c3cncnc3)c4)N)C
CACTVS 3.385COc1c(C)cc(cc1C)[C]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
CACTVS 3.385COc1c(C)cc(cc1C)[C@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
FormulaC23 H23 N5 O
Name(2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine
ChEMBLCHEMBL2180030
DrugBank
ZINCZINC000068248221
PDB chain4b1d Chain A Residue 1505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b1d New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q12 D32 W76 F108 I110 I118 D228 G230
Binding residue
(residue number reindexed from 1)		Q16 D36 W80 F112 I114 I122 D220 G222
Annotation score1
Binding affinityMOAD: ic50=0.012uM
PDBbind-CN: -logKd/Ki=7.49,IC50=0.032uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D220 T223
Enzyme Commision number 3.4.23.46: memapsin 2.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4b1d, PDBe:4b1d, PDBj:4b1d
PDBsum4b1d
PubMed23017051
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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