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4CGF

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
BHOH2042

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2009
AHOH2052
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2055

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2067

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT B 1212
ChainResidue
AARG107
BGLU85
BPHE100
BLYS103

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT A 1212
ChainResidue
AGLU85
APHE100
ALYS103
BARG107

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
ASER123
ATHR124
ATHR125
AEDO1215
AHOH2047

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AASN184
AHIS185
AHOH2080
BGLY106
BARG107
BTRP108
BPRO109

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
BSER123
BTHR124
BTHR125
BEDO1217
BHOH2036
BHOH2069

site_idBC1
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
BASN184
BHIS185
BEDO1218
BHOH2063

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
AHOH2017
AHOH2019
AHOH2069
BTYR99
BLYS103
BACT1216

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1216
ChainResidue
ATYR99
ALYS103
AHOH2034
BACT1215
BHOH2010
BHOH2056

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1217
ChainResidue
AHOH2079
BTHR93
BGLY94
BGLN95
BACT1213
BHOH2069

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1215
ChainResidue
ATHR93
AGLY94
AGLN95
AACT1213

site_idBC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 1218
ChainResidue
AARG107
ATRP108
APRO109
BTRP108
BGLY197
BVAL201
BACT1214

site_idBC7
Number of Residues11
DetailsBINDING SITE FOR RESIDUE UJ6 A 1216
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
AHOH2087
BGLN95
BTYR99
BTHR125
BALA129

site_idBC8
Number of Residues12
DetailsBINDING SITE FOR RESIDUE UJ6 B 1219
ChainResidue
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
BHOH2070
BHOH2071
AGLN95
ATYR99
ATHR125
AALA129

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

227111

PDB entries from 2024-11-06

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