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3AVI

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 Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 2
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159
AHOH229
AHOH260
AHOH263

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 4
ChainResidue
AARG166
AHIS171
ALEU172
AHOH217
AHOH237
AHOH250
ALYS71

site_idAC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE SO4 A 6
ChainResidue
AHOH16
AGLY94
ASER123
ATHR124
ATHR125
AHOH224
AHOH242
AHOH258
AHOH288
DHOH89
DHOH156

site_idAC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 A 7
ChainResidue
AGLU85
AGLU87
APHE100
ALYS103
AARG107
AHOH264
BSO48
BLYS103
BARG107

site_idAC5
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 1
ChainResidue
AVAL72
AGLU92

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE ACY A 213
ChainResidue
AACY3
AASN184
AHIS185
AHOH214
AHOH292
BGLY106
BARG107
BTRP108
BPRO109

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 3
ChainResidue
ATRP108
AGLY197
AVAL201
AACY213
AHOH292
BARG107
BTRP108

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH232

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 3
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH228
BHOH238

site_idBC1
Number of Residues10
DetailsBINDING SITE FOR RESIDUE SO4 B 5
ChainResidue
BHOH28
BGLY94
BSER123
BTHR124
BTHR125
BHOH222
BHOH234
BHOH249
FHOH84
FHOH148

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 B 8
ChainResidue
ASO47
ALYS103
AARG107
BGLU85
BGLU87
BPHE100
BLYS103
BARG107
BHOH263

site_idBC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 2
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
BACY4
BASN184
BHIS185
BHOH214

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 4
ChainResidue
BHOH245
AARG107
ATRP108
APRO109
BACY2
BTRP108
BGLY197
BVAL201

site_idBC5
Number of Residues17
DetailsBINDING SITE FOR CHAIN D OF LEDGF PEPTIDE
ChainResidue
AGLN95
ATHR125
AALA128
AALA129
ATYR143
AHOH242
AHOH288
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
DHOH89
DHOH102
DHOH156

site_idBC6
Number of Residues16
DetailsBINDING SITE FOR CHAIN F OF LEDGF PEPTIDE
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTHR125
BALA128
BALA129
BTYR143
BHOH234
FHOH70
FHOH84
FHOH148

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000250
ChainResidueDetails
AASP64
AASP116
BASP64
BASP116

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P04585
ChainResidueDetails
AGLU152
BGLU152

218853

PDB entries from 2024-04-24

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