Structure of PDB 7tbe Chain B Binding Site BS01

Receptor Information
>7tbe Chain B (length=357) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKNAHAVVEQTEENVFLIPLKHLRDSQFVGTLLVGVPPQEIHPIFDTGST
NLWVVTTDCEEESCKKVKRYNPYKSKTFRRSFIGKNLHIVFGSGSISGSI
GKETFVLGDHTVRNQTFGLVESESNNIFDYIDFEGIVGLGFPEMLSAGKV
SFFDNLLSQNKNLSPQFSFYISPEDNTSTFLVGGVSKSFYEGSIYMLPVV
KEYYWEVELDGIYVGEKKICCEEKSYAIFDTGTSYNTMPSAQMKGFFDVV
PSAPCTEENYQEVLKNYPVIKYLFGDLVIELLPEEYMILNEESCIPAYMQ
IDVPSEKNHAYLLGSIAFMRHYYTVFVRGAGGQPSMVGVAKARAAAEAAQ
KVAELEN
Ligand information
Ligand IDI0I
InChIInChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1
InChIKeyGYWZRASVOLJLOW-HAALKUMUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)C1(CC(=O)N(C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)c4ccccc4)C
OpenEye OEToolkits 2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)(C)C(C)C
CACTVS 3.385CC(C)[C]1(C)CC(=O)N([CH](c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4)C(=N)N1
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
FormulaC30 H34 N4 O2
Name3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
ChEMBLCHEMBL5197877
DrugBank
ZINC
PDB chain7tbe Chain B Residue 701 [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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PDB7tbe Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		I229 D231 F276 I322 F324 Y395 D421 G423 T424 I492 L503
Binding residue
(residue number reindexed from 1)		I44 D46 F91 I131 F133 Y204 D230 G232 T233 I301 L312
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.23.1: pepsin A.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7tbe, PDBe:7tbe, PDBj:7tbe
PDBsum7tbe
PubMed35460613
UniProtA5KAC3

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