Structure of PDB 5cbm Chain H Binding Site BS04

Receptor Information
>5cbm Chain H (length=517) Species: 1036723 (Plasmodium falciparum Vietnam Oak-Knoll (FVO)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTKNVNMEYIKHLGVYINNADTYKEEVEKARV
YYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEEL
KMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLK
AAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSK
NSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIAT
LTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRAT
LNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKAR
KPKGFGVRLLTEFVLND
Ligand information
Ligand ID4ZN
InChIInChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1
InChIKeyRUYPIGFYJMPICK-CHWSQXEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CC(CP(=O)(C(c1ccccc1)N)O)C(=O)O
ACDLabs 12.01NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
CACTVS 3.385CC(C)C[C@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)C[C@H](CP(=O)([C@H](c1ccccc1)N)O)C(=O)O
CACTVS 3.385CC(C)C[CH](C[P](O)(=O)[CH](N)c1ccccc1)C(O)=O
FormulaC14 H22 N O4 P
Name(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
ChEMBL
DrugBank
ZINCZINC000012888865
PDB chain5cbm Chain H Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cbm Identification and Validation of a Potent Dual Inhibitor of the P. falciparum M1 and M17 Aminopeptidases Using Virtual Screening.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K374 D379 K386 M396 D399 D459 E461 T486 L487 T488 G489 A577
Binding residue
(residue number reindexed from 1)		K288 D293 K300 M310 D313 D373 E375 T400 L401 T402 G403 A491
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K300 R377
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:5cbm, PDBe:5cbm, PDBj:5cbm
PDBsum5cbm
PubMed26406322
UniProtA0A024V0B1

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