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 (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-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)C4(CC4)F)O)OCCC5=CC=C(C=C5)CN6CCN(CC6)C7=CC(=NN=C7N)C8=CC=CC=C8O
InChI 1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1
InChIKey UTZVLJZPTDCKCT-XBPZXCMESA-N
PubChem Compound ID 137628622
Drug Binding Sites of Target  Top
PDB ID: 6HAX      Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
Method X-ray diffraction Resolution 2.35 Å Mutation No [1]
PDB Sequence
RPVLRSVNSR
69
EPSQVIFCNR
79
SPRVVLPVWL
89
NFDGEPQPYP
99
TLPPGTGRRI
109

HSYRGHLWLF
119
RDAGTHDGLL
129
VNQTELFVPS
139
LNVDGQPIFA
149
NITLPVYTLK
159

ERCLQVVRSL
169
VKPENYRRLD
179
IVRSLYEDLE
189
DHPNVQKDLE
199
RLTQERIAH
Residue
Distance (Å)
ASN67
3.954
ARG69
3.530
PHE76
3.965
PRO86
3.962
TRP88
3.517
PHE91
3.499
TYR98
2.816
PRO99
3.107
THR100
4.877
Residue
Distance (Å)
LEU101
4.397
ARG107
3.097
ILE109
3.597
HIS110
3.166
SER111
2.713
TYR112
3.332
HIS115
2.715
TRP117
3.479
PDB ID: 6HR2      Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA4 and pVHL:ElonginC:ElonginB
Method X-ray diffraction Resolution 1.76 Å Mutation No [1]
PDB Sequence
PVLRSVNSRE
70
PSQVIFCNRS
80
PRVVLPVWLN
90
FDGEPQPYPT
100
LPPGTGRRIH
110

SYRGHLWLFR
120
DAGTHDGLLV
130
NQTELFVPSL
140
NVDGQPIFAN
150
ITLPVYTLKE
160

RCLQVVRSLV
170
KPENYRRLDI
180
VRSLYEDLED
190
HPNVQKDLER
200
LTQERIAHQ
Residue
Distance (Å)
ASN67
3.040
ARG69
2.314
GLU70
4.495
PHE76
3.034
PRO86
2.518
TRP88
2.421
PHE91
2.495
TYR98
1.876
PRO99
2.364
Residue
Distance (Å)
THR100
4.205
LEU101
2.358
ARG107
2.250
ILE109
2.370
HIS110
2.100
SER111
1.874
TYR112
2.400
HIS115
1.782
TRP117
2.044
References  Top
REF 1 BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat Chem Biol. 2019 Jul;15(7):672-680.

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