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4CF8

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
BHOH2040

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS136
ALYS159
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2007
BHOH2052

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2010
AHOH2064

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY A 1212
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
AHOH2034
BARG107

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY B 1212
ChainResidue
AARG107
BGLU85
BALA86
BPHE100
BLYS103
BHOH2020

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 1213
ChainResidue
AASN184
AHIS185
AHOH2073
BGLY106
BARG107
BTRP108
BPRO109

site_idAC8
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 1213
ChainResidue
AALA105
AGLY106
ATRP108
APRO109
BASN184
BHIS185
BACY1214
BHOH2060

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 1214
ChainResidue
AARG107
ATRP108
APRO109
BTYR83
BTRP108
BGLY197
BVAL201
BACY1213

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1214
ChainResidue
AGLY94
AGLN95
AGOL1216
AHOH2077
BLYS186
BHOH2059

site_idBC2
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 1215
ChainResidue
BVAL72
BGLU92

site_idBC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 1215
ChainResidue
AVAL72
AGLU92

site_idBC4
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 1216
ChainResidue
BASP64
BCYS65

site_idBC5
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL B 1217
ChainResidue
AGLN164
BGLY94
BSER123
BTHR124
BTHR125
BHOH2017
BHOH2064
BHOH2065

site_idBC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 1216
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AEDO1214
AHOH2078
BGLN164
BHOH2046

site_idBC7
Number of Residues14
DetailsBINDING SITE FOR RESIDUE V7H B 1218
ChainResidue
BHOH2050
AGLN95
AGLU96
ATYR99
AALA128
AALA129
AHOH2029
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

site_idBC8
Number of Residues15
DetailsBINDING SITE FOR RESIDUE V7H A 1217
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
AHOH2061
AHOH2079
AHOH2080
BGLN95
BGLU96
BTYR99
BALA128
BALA129

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

218853

PDB entries from 2024-04-24

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