Structure of PDB 4zy0 Chain E Binding Site BS01

Receptor Information
>4zy0 Chain E (length=509) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
KENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVA
VGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFR
FFLETLFYEYMTDERFKSEYIKHLGVYINNADTYKEEVEKARVYYFGTYY
ASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLS
VGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMI
DLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGD
IITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLY
SLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYAD
INQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGV
RLLTEFVLN
Ligand information
Ligand ID4TM
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-23-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKeyMHNLFRWKFJGARR-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cscc2
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccsc2)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cscc2
ACDLabs 12.01CC(C)(C(NC(c1ccc(cc1)c2ccsc2)C(=O)NO)=O)C
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccsc2)C(=O)NO
FormulaC17 H20 N2 O3 S
NameN-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide
ChEMBL
DrugBank
ZINCZINC000584904962
PDB chain4zy0 Chain E Residue 1001 [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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PDB4zy0 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K374 D379 K386 D459 E461 L487 T488 G489 A577
Binding residue
(residue number reindexed from 1)		K281 D286 K293 D366 E368 L394 T395 G396 A484
Annotation score1
Binding affinityMOAD: Ki=0.0091uM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K293 R370
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zy0, PDBe:4zy0, PDBj:4zy0
PDBsum4zy0
PubMed26807544
UniProtA0A024V0B1

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