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3ZSW

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 Residues3
Detailsbinding site for residue THR A 301
ChainResidue
AASP207
AILE208
AGLN209

site_idAC2
Number of Residues6
Detailsbinding site for residue SO4 A 302
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159
AHOH439

site_idAC3
Number of Residues6
Detailsbinding site for residue SO4 A 303
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH403
AHOH411

site_idAC4
Number of Residues6
Detailsbinding site for residue SO4 A 304
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
BARG107

site_idAC5
Number of Residues1
Detailsbinding site for residue CL A 305
ChainResidue
AHIS185

site_idAC6
Number of Residues7
Detailsbinding site for residue ACY A 306
ChainResidue
ATYR99
ALYS103
AHOH414
BGLU87
BHOH403
BHOH425
BHOH446

site_idAC7
Number of Residues7
Detailsbinding site for residue GOL A 307
ChainResidue
AGLY94
AGLN95
ASER123
ATHR124
ATHR125
AHOH401
AHOH443

site_idAC8
Number of Residues9
Detailsbinding site for residue ZSW A 308
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BGLU96
BTYR99

site_idAC9
Number of Residues3
Detailsbinding site for residue THR B 301
ChainResidue
BASP207
BILE208
BGLN209

site_idAD1
Number of Residues6
Detailsbinding site for residue SO4 B 302
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH428

site_idAD2
Number of Residues6
Detailsbinding site for residue SO4 B 303
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH407
BHOH409

site_idAD3
Number of Residues6
Detailsbinding site for residue SO4 B 304
ChainResidue
AARG107
BGLU85
BALA86
BGLU87
BPHE100
BLYS103

site_idAD4
Number of Residues1
Detailsbinding site for residue CL B 305
ChainResidue
BHIS185

site_idAD5
Number of Residues7
Detailsbinding site for residue GOL B 306
ChainResidue
BTHR93
BGLY94
BGLN95
BSER123
BTHR125
BHOH406
BHOH437

site_idAD6
Number of Residues12
Detailsbinding site for residue ZSW B 307
ChainResidue
AGLN95
AGLU96
ATYR99
ATHR125
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
BHOH432

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

224201

PDB entries from 2024-08-28

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