Structure of PDB 4r7m Chain A Binding Site BS04

Receptor Information
>4r7m Chain A (length=516) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVEYIKHLGVYINNADTYKEEVEKARVY
YFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELK
MGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKA
APGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKN
SYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATL
TGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATL
NSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARK
PKGFGVRLLTEFVLND
Ligand information
Ligand ID3MW
InChIInChI=1S/C18H17N5O3/c19-14-6-2-13(3-7-14)17(24)21-16(18(25)22-26)12-4-8-15(9-5-12)23-11-1-10-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyXHKYHEBAKPKAIX-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3
CACTVS 3.385Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
ACDLabs 12.01O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.7.6c1cnn(c1)c2ccc(cc2)C(C(=O)NO)NC(=O)c3ccc(cc3)N
OpenEye OEToolkits 1.7.6c1cnn(c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(cc3)N
FormulaC18 H17 N5 O3
Name4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
ChEMBL
DrugBank
ZINCZINC000223256432
PDB chain4r7m Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r7m Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		K374 D379 M392 M396 N457 D459 E461 L487 T488 G489
Binding residue
(residue number reindexed from 1)		K287 D292 M305 M309 N370 D372 E374 L400 T401 G402
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,Kd=11nM
BindingDB: Ki=0.011000nM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K299 R376
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
3.4.13.-
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:4r7m, PDBe:4r7m, PDBj:4r7m
PDBsum4r7m
PubMed25299353
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

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