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3ZT4

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 Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ATHR66
AHIS67
ALYS159
AHOH2040

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2020

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
ALYS71
AGLU170
AHIS171
ALEU172
AHOH2045

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 1214
ChainResidue
AGLU85
AGLU87
APHE100
AHOH2013
BARG107

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1215
ChainResidue
AHIS67
AALA91
AGLU92
AHOH2016
BZT21215

site_idAC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE ZT2 A 1216
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTYR99
BTHR125
BALA129

site_idAC7
Number of Residues14
DetailsBINDING SITE FOR RESIDUE ZT2 A 1217
ChainResidue
ATYR83
AHIS185
AARG187
ASER195
AGLY197
AGLU198
AVAL201
BGLY106
BARG107
BTRP108
BPRO109
BLYS111
BILE204
BILE208

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS136
BLYS159
BHOH2033

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2039

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2016

site_idBC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 1213
ChainResidue
AARG107
AHOH2013
BGLU85
BALA86
BGLU87
BPHE100
BLYS103
BLEU104

site_idBC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE ZT2 B 1214
ChainResidue
AGLN95
ATYR99
ATHR125
AALA129
ATRP132
AHOH2021
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

site_idBC4
Number of Residues10
DetailsBINDING SITE FOR RESIDUE ZT2 B 1215
ChainResidue
AARG107
AILE204
AILE208
AEDO1215
BTYR83
BHIS185
BARG187
BSER195
BGLY197
BVAL201

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

224004

PDB entries from 2024-08-21

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