Structure of PDB 6eee Chain F Binding Site BS01

Receptor Information
>6eee Chain F (length=509) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
ENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAV
GYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRF
FLETLFYEYMTDERFKSEYIKHLGVYINNADTYKEEVEKARVYYFGTYYA
SQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSV
GKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMID
LMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDI
ITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYS
LGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADI
NQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVR
LLTEFVLND
Ligand information
Ligand IDJ4V
InChIInChI=1S/C25H25F3N2O3/c26-19-10-16(11-20(27)22(19)28)14-1-3-15(4-2-14)23(25(32)30-33)29-24(31)21-17-6-12-5-13(8-17)9-18(21)7-12/h1-4,10-13,17-18,21,23,33H,5-9H2,(H,29,31)(H,30,32)/t12-,13+,17-,18+,21-,23-/m1/s1
InChIKeyCETVPXTYHVOGCT-YMWQUUDPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5
CACTVS 3.385ONC(=O)[CH](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5
ACDLabs 12.01C1C3CC2CC(CC1C2)C3C(NC(c4ccc(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5
FormulaC25 H25 F3 N2 O3
Name(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6eee Chain F 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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PDB6eee Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K374 D379 M392 N457 D459 A460 E461 L487 T488 G489 L492 F583
Binding residue
(residue number reindexed from 1)		K280 D285 M298 N363 D365 A366 E367 L393 T394 G395 L398 F489
Annotation score1
Binding affinityMOAD: Ki=28.9nM
PDBbind-CN: -logKd/Ki=7.54,Ki=28.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K292 R369
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
View graph for
Cellular Component
External links
PDB RCSB:6eee, PDBe:6eee, PDBj:6eee
PDBsum6eee
PubMed30537832
UniProtA0A0L7KHE6

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