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3ZT0

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
AHOH2044

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALEU172
AHOH2049
ALYS71
AARG166
AHIS171

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2024
AHOH2038

site_idAC4
Number of Residues10
DetailsBINDING SITE FOR RESIDUE ZT0 A 1213
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
BGLN95
BALA98
BTYR99
BALA129

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2030

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2035

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2016
BHOH2025

site_idAC8
Number of Residues11
DetailsBINDING SITE FOR RESIDUE ZT0 B 1213
ChainResidue
AGLN95
AALA98
ATYR99
AALA128
AALA129
BGLN168
BALA169
BGLU170
BHIS171
BLYS173
BTHR174

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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