BioLiP

Receptor Information

>4kxb Chain A (length=875) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DICPASEDESGQWKNFRLPDFVNPVHYDLHVKPLLEEDTYTGTVSISINL
SAPTRYLWLHLRETRITRLPELKRPSGDQVQVRRCFEYKKQEYVVVEAEE
ELTPSSGDGLYLLTMEFAGWLNGSLVGFYRTTYTENGRVKSIAATDHEPT
DARKSFPCFDEPNKKATYTISITHPKEYGALSNMPVAKEESVDDKWTRTT
FEKSVPMSTYLVCFAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANI
TKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYD
PKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFL
GVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFD
GISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDFWAALEE
ASRLPVKEVMDTWTRQMGYPVLNVNGVKNITQKRFLLDPRANPSQPPSDL
GYTWNIPVKWTEDNITSSVLFNRSEKEGITLNSGNAFLKINPDHIGFYRV
NYEVATWDSIATALSLNHKTFSSADRASLIDDAFALARAQLLDYKVALNL
TKYLKREENFLPWQRVISAVTYIISMFEDDKELYPMIEEYFQGQVKPIAD
SLGWNDAGDHVTKLLRSSVLGFACKMGDREALNNASSLFEQWLNGTVSLP
VNLRLLVYRYGMQNSGNEISWNYTLEQYQKTSLAQEKEKLLYGLASVKNV
TLLSRYLDLLKDTNLIKTQDVFTVIRYISYNSYGKNMAWNWIQLNWDYLV
NRYTLNNRNLGRIVTIAEPFNTELQLWQMESFFAKYPQAGAGEKPREQVL
ETVKNNIEWLKQHRNTIREWFFNLL

Ligand ID

BES

InChI

InChI=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

InChIKey

VGGGPCQERPFHOB-RDBSUJKOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.341	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.341	CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O

Formula

C16 H24 N2 O4

Name

2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID;
BESTATIN

PDB chain

4kxb Chain A Residue 1017 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4kxb Structural insights into central hypertension regulation by human aminopeptidase a.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	E223 T356 G357 A358 M359 E360 H393 E394 H397 E416 F474 Y479 R887
Binding residue (residue number reindexed from 1)	E148 T281 G282 A283 M284 E285 H318 E319 H322 E341 F399 Y404 R808
Annotation score	3
Binding affinity	PDBbind-CN: -logKd/Ki=4.12,Ki=75uM

Catalytic site (original residue number in PDB)	E360 H393 E394 H397 E416 T471 Y479
Catalytic site (residue number reindexed from 1)	E285 H318 E319 H322 E341 T396 Y404
Enzyme Commision number	3.4.11.7: glutamyl aminopeptidase.

	Molecular Function
GO:0004177	aminopeptidase activity
GO:0008233	peptidase activity
GO:0008237	metallopeptidase activity
GO:0008270	zinc ion binding
GO:0042277	peptide binding
GO:0046872	metal ion binding
GO:0070006	metalloaminopeptidase activity

	Biological Process
GO:0001525	angiogenesis
GO:0002003	angiotensin maturation
GO:0003081	regulation of systemic arterial blood pressure by renin-angiotensin
GO:0006508	proteolysis
GO:0007267	cell-cell signaling
GO:0008217	regulation of blood pressure
GO:0008283	cell population proliferation
GO:0016477	cell migration
GO:0032835	glomerulus development
GO:0043171	peptide catabolic process

	Cellular Component
GO:0005615	extracellular space
GO:0005737	cytoplasm
GO:0005765	lysosomal membrane
GO:0005886	plasma membrane
GO:0005903	brush border
GO:0009897	external side of plasma membrane
GO:0016324	apical plasma membrane
GO:0031410	cytoplasmic vesicle
GO:0045177	apical part of cell
GO:0070062	extracellular exosome

PDB	RCSB:4kxb, PDBe:4kxb, PDBj:4kxb
PDBsum	4kxb
PubMed	23888046
UniProt	Q07075\|AMPE_HUMAN Glutamyl aminopeptidase (Gene Name=ENPEP)

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Structure of PDB 4kxb Chain A Binding Site BS02