Structure of PDB 4zy1 Chain E Binding Site BS01

Receptor Information
>4zy1 Chain E (length=508) 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
INQISSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVR
LLTEFVLN
Ligand information
Ligand ID4U5
InChIInChI=1S/C17H22N4O3/c1-17(2,3)16(23)19-14(15(22)20-24)12-7-5-11(6-8-12)13-9-18-21(4)10-13/h5-10,14,24H,1-4H3,(H,19,23)(H,20,22)/t14-/m1/s1
InChIKeyXIZQLYZWBXQWFR-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO
ACDLabs 12.01CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2cnn(c2)C)=O
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)[C@@H](NC(=O)C(C)(C)C)C(=O)NO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)C(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO
FormulaC17 H22 N4 O3
NameN-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
ChEMBL
DrugBank
ZINCZINC000584905173
PDB chain4zy1 Chain E Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zy1 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution2.5 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 A483
Annotation score1
Binding affinityMOAD: Ki=0.0072uM
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:4zy1, PDBe:4zy1, PDBj:4zy1
PDBsum4zy1
PubMed26807544
UniProtA0A024V0B1

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