Structure of PDB 4gid Chain C Binding Site BS01

Receptor Information
>4gid Chain C (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREW
YYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKS
IKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFR
ITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDR
ARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID0GH
InChIInChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1
InChIKeyUZFAOTIMARRSKT-TYUOOWEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C
CACTVS 3.370CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@@H](C)O
CACTVS 3.370CC(C)CNC(=O)[CH](NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O
OpenEye OEToolkits 1.7.6CC(C)CNC(=O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3
ACDLabs 12.01O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
FormulaC35 H47 N5 O6 S
NameN-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
ChEMBLCHEMBL2179132
DrugBank
ZINCZINC000068208822
PDB chain4gid Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gid Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G59 Q60 G61 D80 G82 S83 Y119 T120 Q121 F156 I166 D276 G278 T279 T280 N281 R283
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 D35 G37 S38 Y74 T75 Q76 F111 I121 D231 G233 T234 T235 N236 R238
Annotation score1
Binding affinityMOAD: Ki=0.017nM
Enzymatic activity
Catalytic site (original residue number in PDB) D80 S83 N85 A87 Y119 D276 T279
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D231 T234
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:4gid, PDBe:4gid, PDBj:4gid
PDBsum4gid
PubMed22954357
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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