Structure of PDB 4zy2 Chain A Binding Site BS04

Receptor Information
>4zy2 Chain A (length=519) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKA
RVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELE
ELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYN
LKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMV
SKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDI
ATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYR
ATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFK
ARKPKGFGVRLLTEFVLND
Ligand information
Ligand ID4TL
InChIInChI=1S/C19H19F3N2O3/c1-19(2,3)18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyWUJRZUJJQZMYBN-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
ACDLabs 12.01CC(C)(C(NC(c1ccc(cc1)c2cc(F)c(F)c(F)c2)C(=O)NO)=O)C
FormulaC19 H19 F3 N2 O3
NameN-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide
ChEMBL
DrugBank
ZINCZINC000584905052
PDB chain4zy2 Chain A Residue 1008 [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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PDB4zy2 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K374 D379 M392 D459 E461 L487 T488 G489 L492 A577 F583
Binding residue
(residue number reindexed from 1)		K290 D295 M308 D375 E377 L403 T404 G405 L408 A493 F499
Annotation score1
Binding affinityMOAD: Ki=0.06uM
PDBbind-CN: -logKd/Ki=7.22,Ki=0.060uM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K302 R379
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
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:4zy2, PDBe:4zy2, PDBj:4zy2
PDBsum4zy2
PubMed26807544
UniProtA0A0L7M119

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