Structure of PDB 6ee4 Chain A Binding Site BS02

Receptor Information
>6ee4 Chain A (length=889) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLV
FDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVI
IHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTA
DKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHL
SATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYD
LSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVG
HEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVD
LLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILG
EEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLW
FSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGL
INPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQ
LTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQ
LTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVL
ADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMR
TLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFEL
YDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPND
IRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKL
WNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
Ligand information
Ligand IDJ4S
InChIInChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1
InChIKeyNTFRXTZRHZAHBL-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
CACTVS 3.385ONC(=O)[CH](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CC3
ACDLabs 12.01N(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O
FormulaC19 H17 F3 N2 O3
Name(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain6ee4 Chain A Residue 1102 [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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PDB6ee4 Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		T305 Q317 E319 A320 V459 G460 A461 H496 E497 H500 E519 E572 Y575 Y580 M1034
Binding residue
(residue number reindexed from 1)		T110 Q122 E124 A125 V264 G265 A266 H301 E302 H305 E324 E377 Y380 Y385 M839
Annotation score1
Binding affinityMOAD: Ki=202nM
PDBbind-CN: -logKd/Ki=6.69,Ki=202nM
Enzymatic activity
Catalytic site (original residue number in PDB) E463 H496 E497 H500 E519 E572 Y580
Catalytic site (residue number reindexed from 1) E268 H301 E302 H305 E324 E377 Y385
Enzyme Commision number 3.4.11.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ee4, PDBe:6ee4, PDBj:6ee4
PDBsum6ee4
PubMed30537832
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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