Structure of PDB 7tbd Chain A Binding Site BS01

Receptor Information
>7tbd Chain A (length=357) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNAHAVVEQTEENVFLIPLKHLRDSQFVGTLLVGVPPQEIHPIFDTGSTN
LWVVTTDCEEESCKKVKRYNPYKSKTFRRSFIGKNLHIVFGSGSISGSIG
KETFVLGDHTVRNQTFGLVESESNNIFDYIDFEGIVGLGFPEMLSAGKVS
FFDNLLSQNKNLSPQFSFYISPEDNTSTFLVGGVSKSFYEGSIYMLPVVK
EYYWEVELDGIYVGEKKICCEEKSYAIFDTGTSYNTMPSAQMKGFFDVVP
SAPCTEENYQEVLKNYPVIKYLFGDLVIELLPEEYMILNEESCIPAYMQI
DVPSEKNHAYLLGSIAFMRHYYTVFVRGAGGQPSMVGVAKARAAAEAAQK
VAELENF
Ligand information
Ligand IDI0L
InChIInChI=1S/C29H36N4O4/c1-5-29(6-2)17-25(34)33(27(30)32-29)22-13-14-36-23-12-11-18(15-20(22)23)26(35)31-21-16-28(3,4)37-24-10-8-7-9-19(21)24/h7-12,15,21-22H,5-6,13-14,16-17H2,1-4H3,(H2,30,32)(H,31,35)/t21-,22+/m0/s1
InChIKeyZSZSSSHEMYULPX-FCHUYYIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC1(CC)CC(=O)N([CH]2CCOc3ccc(cc23)C(=O)N[CH]4CC(C)(C)Oc5ccccc45)C(=N)N1
CACTVS 3.385CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@H]4CC(C)(C)Oc5ccccc45)C(=N)N1
OpenEye OEToolkits 2.0.7[H]/N=C/1\NC(CC(=O)N1[C@@H]2CCOc3c2cc(cc3)C(=O)N[C@H]4CC(Oc5c4cccc5)(C)C)(CC)CC
ACDLabs 12.01N=C1NC(CC)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC(C)(C)Oc2ccccc21
OpenEye OEToolkits 2.0.7CCC1(CC(=O)N(C(=N)N1)C2CCOc3c2cc(cc3)C(=O)NC4CC(Oc5c4cccc5)(C)C)CC
FormulaC29 H36 N4 O4
Name(4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
ChEMBLCHEMBL5171401
DrugBank
ZINC
PDB chain7tbd Chain A Residue 801 [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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PDB7tbd Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		S211 Q212 D231 F276 S278 I322 D421 G423
Binding residue
(residue number reindexed from 1)		S25 Q26 D45 F90 S92 I130 D229 G231
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
View graph for
Biological Process
External links
PDB RCSB:7tbd, PDBe:7tbd, PDBj:7tbd
PDBsum7tbd
PubMed35460613
UniProtA5KAC3

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