Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T15023 Target Info
Target Name Neuropilin-1 (NRP1)
Synonyms Vascular endothelial cell growth factor 165 receptor; VEGF165R; Platelet-derived endothelial cell growth factor receptor; NRP; Membrane-bound; CD304
Target Type Successful Target
Gene Name NRP1
Biochemical Class Neuropilin and tolloid-like
UniProt ID
NRP1_HUMAN
Ligand General Information  Top
Ligand Name (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid Ligand Info
Canonical SMILES C1=CC(=CC=C1CN)C2=CC(=C3C(=C2)C=CO3)S(=O)(=O)NC4=C(SC=C4)C(=O)NC(CCCN=C(N)N)C(=O)O
InChI 1S/C26H28N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-8,10-13,20,32H,1-2,9,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1
InChIKey PVMUKISUHFBKET-FQEVSTJZSA-N
PubChem Compound ID 134820924
Drug Binding Sites of Target  Top
PDB ID: 6FMC      Neuropilin1-b1 domain in complex with EG01377, 0.9 Angstrom structure
Method X-ray diffraction Resolution 0.90 Å Mutation No [1]
PDB Sequence
GHMFKCMEAL
279
GMESGEIHSD
289
QITASSQYST
299
NWSAERSRLN
309
YPENGWTPGE
319

DSYREWIQVD
329
LGLLRFVTAV
339
GTQGAISKET
349
KKKYYVKTYK
359
IDVSSNGEDW
369

ITIKEGNKPV
379
LFQGNTNPTD
389
VVVAVFPKPL
399
ITRFVRIKPA
409
TWETGISMRF
419

EVYGCKIT
Residue
Distance (Å)
TYR297
3.602
TRP301
3.973
THR316
3.395
ASP320
2.865
SER346
2.627
GLU348
3.170
Residue
Distance (Å)
THR349
2.661
LYS351
2.841
TYR353
2.646
GLY414
3.542
ILE415
3.424
PDB ID: 6FMF      Neuropilin-1 b1 domain in complex with EG01377; 2.8 Angstrom structure
Method X-ray diffraction Resolution 2.81 Å Mutation No [1]
PDB Sequence
FKCMEALGME
282
SGEIHSDQIT
292
ASSQYSTNWS
302
AERSRLNYPE
312
NGWTPGEDSY
322

REWIQVDLGL
332
LRFVTAVGTQ
342
GAISKETKKK
352
YYVKTYKIDV
362
SSNGEDWITI
372

KEGNKPVLFQ
382
GNTNPTDVVV
392
AVFPKPLITR
402
FVRIKPATWE
412
TGISMRFEVY
422

GCKIT
Residue
Distance (Å)
TYR297
3.319
SER298
2.315
THR299
3.371
ASN300
3.186
TRP301
3.255
THR316
3.657
PRO317
4.709
ASP320
2.509
Residue
Distance (Å)
SER346
2.661
GLU348
2.794
THR349
2.733
LYS351
3.353
TYR353
2.276
THR413
4.641
GLY414
3.234
ILE415
3.685
References  Top
REF 1 Small Molecule Neuropilin-1 Antagonists Combine Antiangiogenic and Antitumor Activity with Immune Modulation through Reduction of Transforming Growth Factor Beta (TGFbeta) Production in Regulatory T-Cells. J Med Chem. 2018 May 10;61(9):4135-4154.

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