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3ZT1

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 Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AHOH2007
AHOH2054
ALYS71
AARG166
AHIS171
ALEU172

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
AHOH2015
BARG107

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AEDO1214
AHOH2042

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1214
ChainResidue
ATHR93
AGLY94
AGLN95
ASO41213
AHOH2066

site_idAC6
Number of Residues13
DetailsBINDING SITE FOR RESIDUE OM1 A 1215
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
AHOH2067
BGLN95
BALA98
BTYR99
BALA128
BALA129

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2007
BHOH2042

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BSER123
BTHR124
BTHR125
BEDO1214
BEDO1215
BHOH2031

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AARG107
AHOH2015
BGLU85
BGLU87
BPHE100
BLYS103

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1214
ChainResidue
BTHR93
BGLY94
BGLN95
BSO41212
BEDO1215
BHOH2052

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1215
ChainResidue
BGLY94
BSER119
BASN120
BSO41212
BEDO1214
BHOH2028

site_idBC4
Number of Residues13
DetailsBINDING SITE FOR RESIDUE OM1 B 1216
ChainResidue
AGLN95
AALA98
ATYR99
AALA128
AALA129
AHOH2022
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

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

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PDB entries from 2024-07-17

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