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4CHO

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
BHOH2036

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2005
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2043

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AALA169
AGLU170
AHIS171
ATHR174
BGLN95
BU2Z1218

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AGLN95
AU2Z1220
BALA169
BGLU170
BHIS171
BTHR174

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2055

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AARG107
BGLU85
BALA86
BPHE100
BLYS103

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AASN184
AGLY197
AHOH2061
BGLY106
BARG107
BTRP108
BPRO109

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1215
ChainResidue
AHIS67
AVAL72
AALA91
AGLU92
BARG187

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1214
ChainResidue
AHIS171
ALYS173
ATHR174
BGLN95
BGLU96
BU2Z1218

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 1215
ChainResidue
AARG187
BGLY94
BGOL1217
BHOH2018

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1216
ChainResidue
AGLN95
AGLU96
AU2Z1220
BHIS171
BLYS173
BTHR174

site_idBC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1217
ChainResidue
ATHR93
AGLY94
AGOL1219
AHOH2020
BARG187

site_idBC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1218
ChainResidue
AASP64
ACYS65
AASP116

site_idBC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 1216
ChainResidue
AGLY106
AARG107
APRO109
BTYR83
BASN184
BHIS185
BHOH2049

site_idBC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL A 1219
ChainResidue
ASER123
ATHR124
ATHR125
AEDO1217
AHOH2020
BHOH2040

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL B 1217
ChainResidue
BSER123
BTHR124
BTHR125
BEDO1215
BHOH2018
BHOH2053

site_idCC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE U2Z A 1220
ChainResidue
AALA128
AEDO1216
BGLN168
BTHR174
BSO41212
AGLN95
ATYR99

site_idCC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE U2Z B 1218
ChainResidue
AGLN168
ATHR174
ASO41211
BGLN95
BTYR99
BALA128
BEDO1214

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING:
ChainResidueDetails
BASP64
BASP116
AASP64
AASP116

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

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PDB entries from 2024-06-12

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