Structure of PDB 4r76 Chain F Binding Site BS04

Receptor Information
>4r76 Chain F (length=509) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
ENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAV
GYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRF
FLETLFYEYMTDERFKSTEYIKHLGVYINNADTYKEEVEKARVYYFGTYY
ASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLS
VGKGSMYPNKFIHLTYKSGDVKKKIALVGKGITFDSGGYNLKAAPGSMID
LMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDI
ITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYS
LGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADI
NQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVR
LLTEFVLND
Ligand information
Ligand IDR5X
InChIInChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyMDRSEUSHAKMGJK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385Nc1cccc(c1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3
ACDLabs 12.01O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
FormulaC18 H17 N5 O3
Name3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
ChEMBL
DrugBank
ZINCZINC000223256198
PDB chain4r76 Chain F Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r76 Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D379 M392 F398 N457 D459 E461 L487 T488 G489 L492
Binding residue
(residue number reindexed from 1)		D285 M298 F304 N363 D365 E367 L393 T394 G395 L398
Annotation score1
Binding affinityMOAD: Ki=0.014uM
PDBbind-CN: -logKd/Ki=7.85,Ki=14nM
BindingDB: Ki=0.014000nM
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.
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:4r76, PDBe:4r76, PDBj:4r76
PDBsum4r76
PubMed25299353
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

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