Structure of PDB 5jhk Chain A Binding Site BS01

Receptor Information
>5jhk Chain A (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 ID6K8
InChIInChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1
InChIKeyGFLCPYUSPYXNBV-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(O)=O
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)CNC(=O)c1ccccc1)C(O)=O
ACDLabs 12.01N/C(NCCCC(NC(=O)CNC(c1ccccc1)=O)C(O)=O)=N
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)c1ccccc1
OpenEye OEToolkits 2.0.4c1ccc(cc1)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O
FormulaC15 H21 N5 O4
NameN-(benzenecarbonyl)glycyl-L-arginine
ChEMBL
DrugBank
ZINCZINC000002516109
PDB chain5jhk Chain A 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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PDB5jhk Architecture and hydration of the arginine-binding site of neuropilin-1.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y297 W301 T316 D320 S346 T349 Y353 G414 I415
Binding residue
(residue number reindexed from 1)		Y24 W28 T43 D47 S73 T76 Y80 G141 I142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.64,Kd=23uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jhk, PDBe:5jhk, PDBj:5jhk
PDBsum5jhk
PubMed29430837
UniProtO14786|NRP1_HUMAN Neuropilin-1 (Gene Name=NRP1)

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