Structure of PDB 6ee2 Chain D Binding Site BS03

Receptor Information
>6ee2 Chain D (length=516) Species: 1036726 (Plasmodium falciparum NF135/5.C10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSNVNMEYIKHLGVYINNADTYKEEVEKARVY
YFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELK
MGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKA
APGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKN
SYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATL
TGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATL
NSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARK
PKGFGVRLLTEFVLND
Ligand information
Ligand IDJ1V
InChIInChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)18(16)24)12-6-8-13(9-7-12)19(21(28)26-29)25-20(27)14-4-2-1-3-5-14/h6-11,14,19,29H,1-5H2,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKeyFVWBWBSCYLNPGK-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
CACTVS 3.385ONC(=O)[C@H](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
ACDLabs 12.01C1C(CCCC1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3
FormulaC21 H21 F3 N2 O3
NameN-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain6ee2 Chain D Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ee2 Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K374 D379 M392 N457 D459 E461 L487 T488 G489 L492
Binding residue
(residue number reindexed from 1)		K287 D292 M305 N370 D372 E374 L400 T401 G402 L405
Annotation score1
Binding affinityMOAD: Ki=195nM
Enzymatic activity
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:6ee2, PDBe:6ee2, PDBj:6ee2
PDBsum6ee2
PubMed30537832
UniProtW4I9J7

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