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 T39087 Target Info
Target Name Human immunodeficiency virus Integrase (HIV IN)
Synonyms HIV IN
Target Type Successful Target
Gene Name HIV IN
Biochemical Class Integrase
UniProt ID
POL_HV1B1
Ligand General Information  Top
Ligand Name (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid Ligand Info
Canonical SMILES CC1=C(C(=C(S1)C2=CC=CC=N2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C
InChI 1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
InChIKey YOZFKGIRMQRLJD-FQEVSTJZSA-N
PubChem Compound ID 132451775
Drug Binding Sites of Target  Top
PDB ID: 5OIA      Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
SPGIWQLDTH
67
LEGKVILVAV
77
HVASGYIEAE
87
VIPAETGQET
97
AYFLLKLAGR
107

WPVKTVHTDN
117
GSNFTSAAVK
127
AAWWAGIKQM
154
NKELKKIIGQ
164
VRDQAEHLKT
174

AVQMAVFIHN
184
KKRKYSAGER
199
IVDIIATDI
Residue
Distance (Å)
GLN168
4.214
ALA169
3.498
GLU170
2.702
HIS171
2.904
Residue
Distance (Å)
LYS173
4.319
THR174
2.745
MET178
4.189
PDB ID: 5OI5      Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
SPGIWQLDTH
67
LEGKVILVAV
77
HVASGYIEAE
87
VIPAETGQET
97
AYFLLKLAGR
107

WPVKTVHTDN
117
GSNFTSTTVK
127
AAWWAGIKQM
154
NKELKKIIGQ
164
VRDQAEHLKT
174

AVQMAVFIHN
184
KKRKYSAGER
199
IVDIIATDI
Residue
Distance (Å)
GLN168
4.008
ALA169
3.625
GLU170
2.753
HIS171
2.894
Residue
Distance (Å)
LYS173
4.017
THR174
2.656
MET178
4.125
References  Top
REF 1 Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J Biol Chem. 2018 Apr 20;293(16):6172-6186.

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