Structure of PDB 3uqw Chain A Binding Site BS01

Receptor Information

>3uqw Chain A (length=375) Species: 9606 (Homo sapiens)

RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHV
HDEFRTAAVEGPFVTLDMEDCGYNI

Ligand information

• Ligand ID: ZPY
• InChI: InChI=1S/C34H38FN5O7S/c1-5-47-34(44)27-19-36-40(20-27)21-31(41)30(15-23-9-7-6-8-10-23)38-33(43)26-16-25(17-29(18-26)39(3)48(4,45)46)32(42)37-22(2)24-11-13-28(35)14-12-24/h6-14,16-20,22,30-31,41H,5,15,21H2,1-4H3,(H,37,42)(H,38,43)/t22-,30+,31+/m1/s1
• InChIKey: MTFQLBNDNYIGHD-OJXBSAKDSA-N
• SMILES:
  CACTVS 3.370: CCOC(=O)c1cnn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
  ACDLabs 12.01: Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3ncc(C(=O)OCC)c3)Cc4ccccc4)C
  OpenEye OEToolkits 1.7.6: CCOC(=O)c1cnn(c1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccc(cc4)F)O
  CACTVS 3.370: CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
  OpenEye OEToolkits 1.7.6: CCOC(=O)c1cnn(c1)CC(C(Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccc(cc4)F)O
• Formula: C34 H38 F N5 O7 S
• Name: ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
• ZINC: ZINC000098209675
• PDB chain: 3uqw Chain A Residue 394

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3uqw Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G11 Q12 G13 L30 D32 Y71 T72 Q73 D228 G230 T232 N233 R235
• Binding residue (residue number reindexed from 1): G16 Q17 G18 L35 D37 Y76 T77 Q78 D221 G223 T225 N226 R228
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 S35 N37 A39 Y71 D228 T231
• Catalytic site (residue number reindexed from 1): D37 S40 N42 A44 Y76 D221 T224
• 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

External links

• PDB: RCSB:3uqw, PDBe:3uqw, PDBj:3uqw
• PDBsum: 3uqw
• UniProt: P56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)