Structure of PDB 4r6t Chain A Binding Site BS04

Receptor Information
>4r6t Chain A (length=514) 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
FRFFLETLFYEYMTDERFKSTDEYIKHLGVYINNADTYKEEVEKARVYYF
GTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMG
AYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAP
GSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSY
RPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTG
AMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNS
KYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPK
GFGVRLLTEFVLND
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 A Residue 1007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		K386 M392 D459 E461 L487 G489 A577
Binding residue
(residue number reindexed from 1)		K297 M303 D370 E372 L398 G400 A488
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,Ki=0.03uM
BindingDB: Ki=0.030000nM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K297 R374
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

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

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