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 T80423 Target Info
Target Name von Hippel-Lindau disease tumor suppressor (VHL)
Synonyms pVHL; Protein G7
Target Type Patented-recorded Target
Gene Name VHL
UniProt ID
VHL_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
GRPRPVLRSV
66
NSREPSQVIF
76
CNRSPRVVLP
86
VWLNFDGEPQ
96
PYPTLPPGTG
106

RRIHSYRGHL
116
WLFRDAGTHD
126
GLLVNQTELF
136
VPSLNVDGQP
146
IFANITLPVY
156

TLKERCLQVV
166
RSLVKPENYR
176
RLDIVRSLYE
186
DLEDHPNVQK
196
DLERLTQERI
206

AHQ
Residue
Distance (Å)
ASN67
3.304
ARG69
3.869
PHE76
3.706
PRO86
3.961
TRP88
3.466
PHE91
3.538
TYR98
2.612
PRO99
3.020
THR100
4.741
Residue
Distance (Å)
LEU101
4.217
ARG107
2.909
ILE109
3.609
HIS110
2.908
SER111
2.750
TYR112
3.400
HIS115
2.679
TRP117
3.489
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
RPRPVLRSVN
67
SREPSQVIFC
77
NRSPRVVLPV
87
WLNFDGEPQP
97
YPTLPPGTGR
107

RIHSYRGHLW
117
LFRDAGTHDG
127
LLVNQTELFV
137
PSLNVDGQPI
147
FANITLPVYT
157

LKERCLQVVR
167
SLVKPENYRR
177
LDIVRSLYED
187
LEDHPNVQKD
197
LERLTQERIA
207
Residue
Distance (Å)
ASN67
3.590
ARG69
3.532
PHE76
3.885
PRO86
3.930
TRP88
3.441
PHE91
3.448
TYR98
2.744
PRO99
2.975
THR100
4.804
Residue
Distance (Å)
LEU101
4.173
ARG107
2.541
ILE109
3.543
HIS110
2.871
SER111
2.717
TYR112
3.244
HIS115
2.513
TRP117
3.334
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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