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3ZSQ

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
AHOH2088

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALEU172
AHOH2011
AHOH2102
AHOH2104
ALYS71
AARG166
AHIS171

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 1212
ChainResidue
ATYR99
ALYS103
AACY1213
AHOH2047
AHOH2126
BGLU87
BHOH2082

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 1213
ChainResidue
AGLU87
AACY1212
AHOH2025
AHOH2026
AHOH2105
BTYR99
BLYS103

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 1214
ChainResidue
AGLU85
AGLU87
APHE100
ALYS103
BARG107

site_idAC6
Number of Residues14
DetailsBINDING SITE FOR RESIDUE O4N A 1215
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ALYS173
ATHR174
AHOH2127
BGLN95
BALA98
BTYR99
BPHE121
BALA128
BALA129

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2008
BHOH2067
BHOH2094

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2012
BHOH2081

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL B 1212
ChainResidue
AGLN164
AHOH2098
BSER123
BTHR124
BTHR125
BHOH2033

site_idBC1
Number of Residues13
DetailsBINDING SITE FOR RESIDUE O4N B 1213
ChainResidue
AGLN95
AALA98
ATYR99
APHE121
AALA128
AALA129
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BHOH2095

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

223532

PDB entries from 2024-08-07

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