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4CF9

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
BHOH2016

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2032
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2021

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AGLU170
AHIS171
ALEU172
A5EY1214
AHOH2036

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2014
AHOH2028

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2005

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AARG107
AHOH2009
BGLU85
BALA86
BGLU87
BPHE100
BLYS103
BLEU104

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1213
ChainResidue
AARG107
APRO109
BHIS185
BGLY197

site_idAC9
Number of Residues11
DetailsBINDING SITE FOR RESIDUE 5EY B 1214
ChainResidue
AGLN95
ATYR99
ALEU102
AALA129
BGLN168
BALA169
BGLU170
BHIS171
BLYS173
BTHR174
BMET178

site_idBC1
Number of Residues13
DetailsBINDING SITE FOR RESIDUE 5EY A 1214
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ALYS173
ATHR174
AMET178
ASO41211
AHOH2036
BGLN95
BTYR99
BLEU102
BALA129

site_idBC2
Number of Residues13
DetailsBINDING SITE FOR RESIDUE EE2 A 1215
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ALYS173
ATHR174
AMET178
BGLN95
BGLU96
BTYR99
BLEU102
BALA129
BTRP132

site_idBC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE EE2 B 1215
ChainResidue
AGLN95
AGLU96
ATYR99
AALA129
BGLN168
BALA169
BGLU170
BHIS171
BLYS173
BTHR174
BMET178

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

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PDB entries from 2024-07-24

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