Structure of PDB 5jgi Chain B Binding Site BS01

Receptor Information
>5jgi Chain B (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYR
EWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIK
EGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYG
CKIT
Ligand information
Ligand IDAAG
InChIInChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
InChIKeySNEIUMQYRCDYCH-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCNC(=N)N)C(=O)O
ACDLabs 10.04O=C(NC(C(=O)O)CCCNC(=[N@H])N)C
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
CACTVS 3.341CC(=O)N[CH](CCCNC(N)=N)C(O)=O
CACTVS 3.341CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
FormulaC8 H16 N4 O3
NameN-ALPHA-L-ACETYL-ARGININE
ChEMBL
DrugBankDB01985
ZINCZINC000001847640
PDB chain5jgi Chain B Residue 501 [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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PDB5jgi Architecture and hydration of the arginine-binding site of neuropilin-1.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Y297 T316 D320 S346 T349 Y353 G414 I415
Binding residue
(residue number reindexed from 1)		Y24 T43 D47 S73 T76 Y80 G141 I142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,Kd=50uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jgi, PDBe:5jgi, PDBj:5jgi
PDBsum5jgi
PubMed29430837
UniProtO14786|NRP1_HUMAN Neuropilin-1 (Gene Name=NRP1)

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