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3ZT2

Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

Functional Information from GO Data
ChainGOidnamespacecontents
A0003676molecular_functionnucleic acid binding
A0015074biological_processDNA integration
B0003676molecular_functionnucleic acid binding
B0015074biological_processDNA integration
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159
AHOH2049

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALEU172
AHOH2009
AHOH2056
ALYS71
AARG166
AHIS171

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2024
AHOH2026
AHOH2044

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
ATYR99
ALYS103
AACT1214
AHOH2029
AHOH2068
BGLU87
BHOH2051

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AGLU87
AACT1213
AHOH2015
AHOH2017
AHOH2058
BTYR99
BLYS103

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1215
ChainResidue
AGLU85
AGLU87
APHE100
ALYS103
ALEU104
AARG107
BARG107

site_idAC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE ZT2 A 1216
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTYR99
BALA129

site_idAC8
Number of Residues12
DetailsBINDING SITE FOR RESIDUE ZT2 A 1217
ChainResidue
AHIS185
AARG187
ASER195
AGLY197
AGLU198
AVAL201
AHOH2064
BGLY106
BARG107
BPRO109
BILE204
BILE208

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2039

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2050

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2021
BHOH2034

site_idBC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AARG107
BGLU85
BGLU87
BPHE100
BLYS103

site_idBC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE ZT2 B 1214
ChainResidue
AGLN95
ATYR99
AALA129
ATRP132
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
BHOH2058

site_idBC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE ZT2 B 1215
ChainResidue
BARG187
BSER195
BGLY197
BGLU198
BVAL201
AARG107
APRO109
AILE204
AILE208
BHIS185

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING:
ChainResidueDetails
AASP64
AASP116
BASP64
BASP116

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P04585
ChainResidueDetails
AGLU152
BGLU152

222415

PDB entries from 2024-07-10

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