Structure of PDB 4r6t Chain D Binding Site BS04

Receptor Information
>4r6t Chain D (length=513) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSTEYIKHLGVYINNADTYKEEVEKARVYYFG
TYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGA
YLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPG
SMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYR
PGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGA
MLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSK
YADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKG
FGVRLLTEFVLND
Ligand information
Ligand IDR5T
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyPGHJYUATTUXMSH-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC(c1ccc(cc1)n2cccn2)C(=O)NO
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)n2cccn2
ACDLabs 12.01O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO
FormulaC16 H20 N4 O4
Nametert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
ChEMBL
DrugBank
ZINCZINC000223256046
PDB chain4r6t Chain D Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r6t Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D379 D459 E461 L487 T488 G489
Binding residue
(residue number reindexed from 1)		D289 D369 E371 L397 T398 G399
Annotation score1
Binding affinityBindingDB: Ki=0.030000nM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K296 R373
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
3.4.13.-
Gene Ontology
Molecular Function
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019538 protein metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4r6t, PDBe:4r6t, PDBj:4r6t
PDBsum4r6t
PubMed25299353
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

[Back to BioLiP]