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3ZT3

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 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2035

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS136
ALYS159
AHOH2044
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2009
BHOH2046

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2008
AHOH2053

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2021
BHOH2031

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2022
AHOH2040

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 1213
ChainResidue
AGLU85
AGLU87
APHE100
ALYS103
ALEU104

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACY B 1213
ChainResidue
BGLU85
BGLU87
BLYS103
BLEU104

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY A 1214
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
AHOH2066
AHOH2067
BASN184
BHIS185

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY B 1214
ChainResidue
AGLU87
AHOH2012
AHOH2014
AHOH2055
BTYR99
BLYS103
BACY1215

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY B 1215
ChainResidue
ATYR99
ALYS103
AHOH2026
BGLU87
BACY1214
BHOH2014
BHOH2048

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1215
ChainResidue
AASN184
AHIS185
AHOH2063
BGLY106

site_idBC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE ZT4 A 1216
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTYR99
BLEU102
BALA129
BTRP132

site_idBC5
Number of Residues11
DetailsBINDING SITE FOR RESIDUE ZT4 B 1216
ChainResidue
AGLN95
ATYR99
ALEU102
AALA129
ATRP132
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 2024-11-06

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