Structure of PDB 4zla Chain B Binding Site BS05

Receptor Information
>4zla Chain B (length=482) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKIKLEKTTFENAKAECSLVFIINKDFSHAWVKNKELLETFKYEGEGVF
LDQENKILYAGVKEDDVHLLRESACLAVRTLKKLAFKSVKVGVYTCGAAL
LENLKALFLGLKLGLYEYDTFKSNKKESVLKEAIVALELHKLEKSAKEAL
KYAEIMTESLNIVKDLVNTPPMIGTPVYMAEVAQKVAKENHLEIHVHDEK
FLEEKKMNAFLAVNKASLSVNPPRLIHLVYKPKKAKKKIALVGKGLTYDC
GGLSLKPADYMVTMKADKGGGSAVIGLLNALAKLGVEAEVHGIIGATENM
IGPAAYKPDDILISKEGKSIEVRNTDAEGRLVLADCLSYAQDLNPDVIVD
FATLTGACVVGLGEFTSAIMGHNEELKNLFETSGLESGELLAKLPFNRHL
KKLIESKIADVCNISSSRYGGAITAGLFLNEFIRDEFKDKWLHIDIAGPA
YVEKEWDVNSFGASGAGVRACTAFVEELLKKA
Ligand information
Ligand IDBES
InChIInChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeyVGGGPCQERPFHOB-RDBSUJKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
FormulaC16 H24 N2 O4
Name2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID;
BESTATIN
ChEMBLCHEMBL29292
DrugBankDB03424
ZINCZINC000001542895
PDB chain4zla Chain B Residue 505 [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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PDB4zla Structural basis for substrate specificity of Helicobacter pylori M17 aminopeptidase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K258 D263 D281 D340 E342 T367 L368 T369 G370 A461
Binding residue
(residue number reindexed from 1)		K244 D249 D267 D326 E328 T353 L354 T355 G356 A447
Annotation score3
Binding affinityMOAD: ic50=49.9nM
PDBbind-CN: -logKd/Ki=7.30,IC50=49.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) K270 R344
Catalytic site (residue number reindexed from 1) K256 R330
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
3.4.11.10: bacterial leucyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0008235 metalloexopeptidase activity
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:4zla, PDBe:4zla, PDBj:4zla
PDBsum4zla
PubMed26616008
UniProtO25294|AMPA_HELPY Cytosol aminopeptidase (Gene Name=pepA)

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