Binding Site Information of Target

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Target 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
Drug Binding Sites of Target  Top
Ligand Name: S-(Dimethylarsenic)Cysteine Ligand Info
Structure Description Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 PDB:5OI2
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
GSNFTSTTVK
127
AAWWAGIKQM
154
NKELKKIIGQ
164
VRDQAEHLKT
174

AVQMAVFIHN
184
KKRKYSAGER
199
IVDIIATDI
Residue
Distance (Å)
LEU63
4.170
ASP64
1.322
THR66
1.333
HIS67
4.602
VAL72
3.731
ILE73
3.228
LEU74
4.018
VAL75
4.943
ILE89
4.509
GLU92
3.240
THR93
4.556
THR97
3.581
LEU101
3.814
VAL113
3.833
THR115
4.834
Residue
Distance (Å)
ASN120
3.243
PHE121
3.847
VAL126
2.999
LYS127
3.400
ALA128
3.339
ALA129
1.335
TRP131
1.325
TRP132
3.393
ALA133
3.642
GLY134
2.992
ILE135
2.867
LYS136
4.307
GLN137
4.179
ASN155
4.261
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: (2S)-2-tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-pyridyl)-3-thienyl]acetic acid Ligand Info
Structure Description Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 PDB:5OI2
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
GSNFTSTTVK
127
AAWWAGIKQM
154
NKELKKIIGQ
164
VRDQAEHLKT
174

AVQMAVFIHN
184
KKRKYSAGER
199
IVDIIATDI
Residue
Distance (Å)
GLN95
3.324
ALA98
4.401
TYR99
4.005
LEU102
3.739
THR124
3.573
Residue
Distance (Å)
THR125
3.724
ALA128
3.239
ALA129
3.709
TRP132
3.524
Click to View More Binding Site Information of This Target and Ligand Pair
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
Structure Description Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 PDB:5OIA
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9VK or .9VK2 or .9VK3 or :39VK;style chemicals stick;color identity;select .A:168 or .A:169 or .A:170 or .A:171 or .A:173 or .A:174 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: (2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl]ethanoic Acid Ligand Info
Structure Description Crystal Structure of the HIV-1 Integrase catalytic domain with GSK1264 PDB:4OJR
Method X-ray diffraction Resolution 1.82 Å Mutation Yes [2]
PDB Sequence
PGIWQLDCTH
67
LEGKVILVAV
77
HVASGYIEAE
87
VIPAETGQET
97
AYFLLKLAGR
107

WPVKTIHTDN
117
GSNFTSATVK
127
AACWWAGIKQ
137
GVVESMNKEL
158
KKIIGQVRDQ
168

AEHLKTAVQM
178
AVFIHNKKSA
196
GERIVDIIAT
206
D
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SQ or .2SQ2 or .2SQ3 or :32SQ;style chemicals stick;color identity;select .A:168 or .A:169 or .A:170 or .A:171 or .A:173 or .A:174 or .A:178; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN168
3.460
ALA169
3.518
GLU170
2.794
HIS171
2.908
Residue
Distance (Å)
LYS173
4.141
THR174
2.692
MET178
3.834
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.
REF 2 Allosteric inhibition of human immunodeficiency virus integrase: late block during viral replication and abnormal multimerization involving specific protein domains. J Biol Chem. 2014 Jul 25;289(30):20477-88.

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