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 S-(Dimethylarsenic)Cysteine Ligand Info
Canonical SMILES C[As](C)SCC(C(=O)O)N
InChI 1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey UKLXSOVDMSQHMM-BYPYZUCNSA-N
PubChem Compound ID 17753880
Drug Binding Sites of Target  Top
PDB ID: 5OI2      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
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
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)
LEU63
4.290
ASP64
1.321
THR66
1.344
HIS67
4.593
VAL72
3.703
ILE73
3.214
LEU74
3.988
VAL75
4.899
ILE89
4.704
GLU92
3.317
THR93
4.754
THR97
3.474
LEU101
3.858
VAL113
3.328
THR115
4.913
Residue
Distance (Å)
ASN120
3.310
PHE121
3.979
VAL126
3.012
LYS127
3.441
ALA128
3.331
ALA129
1.321
TRP131
1.326
TRP132
3.416
ALA133
3.605
GLY134
2.928
ILE135
2.777
LYS136
4.040
GLN137
4.067
ASN155
4.111
PDB ID: 5OI8      Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
Method X-ray diffraction Resolution 2.35 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)
LEU63
4.386
ASP64
1.314
THR66
1.350
HIS67
4.651
VAL72
3.740
ILE73
3.213
LEU74
3.938
VAL75
4.834
ILE89
4.684
GLU92
3.347
THR93
4.627
THR97
3.471
LEU101
4.004
VAL113
4.129
THR115
4.886
Residue
Distance (Å)
ASN120
3.403
PHE121
3.610
VAL126
2.970
LYS127
3.516
ALA128
3.365
ALA129
1.329
TRP131
1.327
TRP132
3.350
ALA133
3.412
GLY134
2.909
ILE135
2.829
LYS136
4.247
GLN137
4.257
ASN155
4.370
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
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
LEU63
4.059
ASP64
1.340
THR66
1.336
HIS67
4.647
VAL72
3.701
ILE73
3.338
LEU74
3.781
VAL75
4.893
ILE89
4.618
GLU92
3.223
THR93
4.444
THR97
3.680
LEU101
3.915
VAL113
3.475
Residue
Distance (Å)
THR115
4.884
ASN120
3.311
PHE121
3.703
VAL126
3.062
LYS127
3.461
ALA128
3.287
ALA129
1.332
TRP131
1.331
TRP132
3.439
ALA133
3.469
GLY134
2.760
ILE135
2.719
LYS136
3.966
GLN137
4.098
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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