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 T77393 Target Info
Target Name WD repeat-containing protein 5 (WDR5)
Synonyms BMP2-induced 3-kb gene protein; BIG3
Target Type Literature-reported Target
Gene Name WDR5
UniProt ID
WDR5_HUMAN
Ligand General Information  Top
Ligand Name N-[5-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide Ligand Info
Canonical SMILES CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)C4=CC=C(C=C4)C5=CC(=C(C=C5)N6CCN(CC6)C)NC(=O)C7=CNC(=O)C=C7C(F)(F)F)O
InChI 1S/C58H72F3N9O11S/c1-37-51(82-36-65-37)40-8-6-38(7-9-40)33-64-55(76)48-31-43(71)35-70(48)56(77)52(57(2,3)4)67-49(72)16-22-78-24-26-80-28-29-81-27-25-79-23-17-62-53(74)41-12-10-39(11-13-41)42-14-15-47(69-20-18-68(5)19-21-69)46(30-42)66-54(75)44-34-63-50(73)32-45(44)58(59,60)61/h6-15,30,32,34,36,43,48,52,71H,16-29,31,33,35H2,1-5H3,(H,62,74)(H,63,73)(H,64,76)(H,66,75)(H,67,72)/t43-,48+,52-/m1/s1
InChIKey MZOFELXFRDGDBN-GYPJNVOQSA-N
PubChem Compound ID 165416422
Drug Binding Sites of Target  Top
PDB ID: 8BB3      Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
SPNYALKFTL
41
AGHTKAVSSV
51
KFSPNGEWLA
61
SSSADKLIKI
71
WGAYDGKFEK
81

TISGHKLGIS
91
DVAWSSDSNL
101
LVSASDDKTL
111
KIWDVSSGKC
121
LKTLKGHSNY
131

VFCCNFNPQS
141
NLIVSGSFDE
151
SVRIWDVKTG
161
KCLKTLPAHS
171
DPVSAVHFNR
181

DGSLIVSSSY
191
DGLCRIWDTA
201
SGQCLKTLNP
215
PVSFVKFSPN
225
GKYILAATLD
235

NTLKLWDYSK
245
GKCLKTYTGH
255
KNEKYCIFAN
265
FSVTGGKWIV
275
SGSEDNLVYI
285

WNLQTKEIVQ
295
KLQGHTDVVI
305
STACHPTENI
315
IASAALENDK
325
TIKLWKSDC
Residue
Distance (Å)
ALA47
4.094
VAL48
4.073
SER49
3.237
SER50
3.514
SER64
4.615
ALA65
3.424
GLY89
3.447
ILE90
3.750
SER91
2.804
ASP92
3.643
ASP107
2.951
PHE133
3.181
CYS134
4.647
Residue
Distance (Å)
PHE149
4.120
PRO173
3.539
VAL174
4.863
SER175
3.435
TYR191
3.348
PRO216
3.805
TYR260
4.936
CYS261
3.457
PHE263
4.245
ILE305
3.936
LEU321
3.723
GLU322
4.787
PDB ID: 8BB2      Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2)
Method X-ray diffraction Resolution 2.05 Å Mutation No [2]
PDB Sequence
SPNYALKFTL
41
AGHTKAVSSV
51
KFSPNGEWLA
61
SSSADKLIKI
71
WGAYDGKFEK
81

TISGHKLGIS
91
DVAWSSDSNL
101
LVSASDDKTL
111
KIWDVSSGKC
121
LKTLKGHSNY
131

VFCCNFNPQS
141
NLIVSGSFDE
151
SVRIWDVKTG
161
KCLKTLPAHS
171
DPVSAVHFNR
181

DGSLIVSSSY
191
DGLCRIWDTA
201
SGQCLKTLID
211
DDNPPVSFVK
221
FSPNGKYILA
231

ATLDNTLKLW
241
DYSKGKCLKT
251
YTGHKNEKYC
261
IFANFSVTGG
271
KWIVSGSEDN
281

LVYIWNLQTK
291
EIVQKLQGHT
301
DVVISTACHP
311
TENIIASAAL
321
ENDKTIKLWK
331

SDC
Residue
Distance (Å)
ALA47
3.897
VAL48
4.311
SER49
3.104
SER50
3.426
SER64
4.399
ALA65
3.198
GLY89
3.388
ILE90
3.685
SER91
2.734
ASP92
3.716
ASP107
2.898
PHE133
3.155
CYS134
4.604
Residue
Distance (Å)
PHE149
3.747
ASP172
4.332
PRO173
3.611
VAL174
4.781
SER175
3.508
TYR191
3.326
PRO216
3.849
TYR260
4.887
CYS261
3.371
PHE263
4.124
ILE305
3.276
LEU321
3.503
References  Top
REF 1 Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)
REF 2 Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2)

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