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3ZSO

Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based 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 B 1211
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2048

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS136
ALYS159
AHOH2059
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2011
BHOH2060

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2009
AHOH2067
AHOH2070

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
BARG107
BSO41213

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
AARG107
ASO41213
BGLU85
BALA86
BGLU87
BPHE100
BLYS103

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 1214
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
ANA1218
AHOH2026
AHOH2050
BLYS186

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1214
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BNA1216
BHOH2025
BHOH2043

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 1215
ChainResidue
ATYR99
ALYS103
AACY1216
AHOH2033
AHOH2088
BGLU87
BHOH2061

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 1216
ChainResidue
AGLU87
AACY1215
AHOH2016
AHOH2017
AHOH2073
BTYR99
BLYS103

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE ACY B 1215
ChainResidue
AALA105
AGLY106
AARG107
ATRP108
APRO109
BASN184
BHIS185
BGLY197
BHOH2071

site_idBC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY A 1217
ChainResidue
AASN184
AHIS185
AGLY197
AHOH2082
BGLY106
BARG107
BTRP108
BPRO109

site_idBC4
Number of Residues3
DetailsBINDING SITE FOR RESIDUE NA B 1216
ChainResidue
BSO41214
BHOH2025
BHOH2026

site_idBC5
Number of Residues2
DetailsBINDING SITE FOR RESIDUE NA A 1218
ChainResidue
ASO41214
AHOH2026

site_idBC6
Number of Residues17
DetailsBINDING SITE FOR RESIDUE O2N A 1219
ChainResidue
BPHE121
BTHR125
BALA128
BALA129
BTRP131
BASP139
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AHOH2075
AHOH2089
BGLN95
BALA98
BTYR99

site_idBC7
Number of Residues19
DetailsBINDING SITE FOR RESIDUE O2N B 1217
ChainResidue
AGLN95
AALA98
ATYR99
ALEU102
APHE121
ATHR125
AALA128
AALA129
ATRP131
AASP139
AILE141
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BHOH2063
BHOH2076

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 2024-07-24

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