Structure of PDB 5ib9 Chain A Binding Site BS05

Receptor Information
>5ib9 Chain A (length=412) Species: 400761 (Aneurinibacillus sp. AM-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADHQITKRTDAENMYNTIQFLSQAPRVAGSPEELKAVRYIEQQFKSYGYH
VEVQPFQFEGYTAPSEVTLKIGTEKKEGEAFTYSPNSDVTAELVYVGLGT
TADVAGKDLNGKIALIQRGNISFADKVRNAAKQGAKAVIIYNNTDGKLNG
TLGGSDASFVAAVGITKQEGDALAANLRAGEKITATVKVAGAEVKTLTSH
NVIATKKPDANKKNTNDIIIIGSHHDSVEKAPGANDDASGVAVTLELARV
MSKLKTDTELRFITFGAEENGLIGSKKYAASLSEDEIKRTIGMFQLDMVG
SKDAGDLIMYTIDGKKNRVTDLGAAASSRLSGVLPYGQEGRSDHESFHAL
GIPAALFIHAPVEPWYHTPNDTLDKISKEKLDNVADIVGSAVYQAARPGE
LVIEPIDYPRRN
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 chain5ib9 Chain A Residue 1007 [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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PDB5ib9 Crystal structure of aminopeptidase
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D240 E272 E273 G275 D301 R345 I362 V366 Y370 H371
Binding residue
(residue number reindexed from 1)		D236 E268 E269 G271 D297 R341 I358 V362 Y366 H367
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H228 D240 E272 E273 D301 H371
Catalytic site (residue number reindexed from 1) H224 D236 E268 E269 D297 H367
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5ib9, PDBe:5ib9, PDBj:5ib9
PDBsum5ib9
PubMed
UniProtA2V759

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