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3AVJ

Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site

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 Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 2
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159
AHOH235
AHOH284

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 4
ChainResidue
AHIS171
ALEU172
AHOH221
AHOH239
ALYS71
AARG166

site_idAC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE SO4 A 5
ChainResidue
AHOH12
AGLY94
ASER123
ATHR124
ATHR125
AHOH224
AHOH254
AHOH276
AHOH279
DHOH131
DHOH151

site_idAC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 A 7
ChainResidue
AGLU85
AGLU87
APHE100
ALYS103
AARG107
AHOH275
BSO48
BLYS103
BARG107

site_idAC5
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 213
ChainResidue
AVAL72
AGLU92

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY A 3
ChainResidue
AASN184
AHIS185
AHOH214
AHOH287
BGLY106
BARG107
BTRP108
BPRO109

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH231
BHOH279

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 3
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH225
BHOH240

site_idAC9
Number of Residues11
DetailsBINDING SITE FOR RESIDUE SO4 B 6
ChainResidue
AHOH260
BHOH24
BGLY94
BSER123
BTHR124
BTHR125
BHOH243
BHOH255
BHOH286
FHOH125
FHOH175

site_idBC1
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 B 8
ChainResidue
ASO47
ALYS103
AARG107
BGLU85
BGLU87
BPHE100
BLYS103
BARG107
BHOH274

site_idBC2
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 213
ChainResidue
BVAL72
BGLU92

site_idBC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY B 214
ChainResidue
AGLY106
AARG107
APRO109
BACY2
BASN184
BHIS185
BHOH215

site_idBC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE ACY B 2
ChainResidue
AARG107
ATRP108
APRO109
BTYR83
BTRP108
BGLY197
BVAL201
BACY214
BHOH251

site_idBC5
Number of Residues16
DetailsBINDING SITE FOR CHAIN D OF LEDGF PEPTIDE
ChainResidue
AHOH279
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
DHOH117
DHOH131
DHOH151
AGLN95
ATHR125
AALA128
ATYR143
AHOH254

site_idBC6
Number of Residues17
DetailsBINDING SITE FOR CHAIN F OF LEDGF PEPTIDE
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTHR125
BALA128
BTYR143
BHOH243
BHOH286
FHOH73
FHOH125
FHOH156
FHOH175

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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