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4CHY

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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
BHOH2039

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2007
AHOH2052
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2019
BHOH2021
BHOH2033

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2026
AHOH2027
AHOH2046

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2060

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY A 1213
ChainResidue
ATYR99
ALYS103
AACY1214
AHOH2031
AHOH2070
BHOH2045

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY A 1214
ChainResidue
AACY1213
AHOH2014
AHOH2016
AHOH2061
BTYR99
BLYS103

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY B 1213
ChainResidue
ALYS173
BGLN95
BGLU96
BTYR99
BC5Q1214

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACY A 1215
ChainResidue
AGLN95
AGLU96
AC5Q1218
BLYS173

site_idBC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1216
ChainResidue
AGLU85
APHE100
ALYS103
ALEU104
BARG107

site_idBC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE C5Q B 1214
ChainResidue
AGLN168
AMET178
BGLN95
BTYR99
BLEU102
BTHR125
BALA128
BALA129
BTRP131
BACY1213
BHOH2055
BHOH2056

site_idBC4
Number of Residues12
DetailsBINDING SITE FOR RESIDUE C5Q B 1215
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
AILE204
AASP207
AHOH2004
BHIS185
BSER195
BGLY197
BHOH2050
BHOH2057

site_idBC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE C5Q A 1217
ChainResidue
AHIS185
AARG187
ASER195
AGLY197
AGLU198
AHOH2065
AHOH2067
BARG107
BTRP108
BPRO109

site_idBC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE C5Q A 1218
ChainResidue
AALA129
ATRP131
AILE141
AACY1215
AHOH2073
AHOH2074
BGLN168
BMET178
AGLN95
ATYR99
ATHR125
AALA128

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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