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4CGJ

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
BHOH2029

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2045
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2033

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2050

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
ASER123
ATHR124
ATHR125
AHOH2022
AHOH2023
AHOH2041

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BSER123
BTHR124
BTHR125
BHOH2014
BHOH2016
BHOH2025

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
AHOH2010
BARG107

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
AARG107
AHOH2010
BGLU85
BGLU87
BPHE100
BLYS103

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AASN184
AHIS185
AHOH2057
AHOH2058
BGLY106
BARG107
BTRP108
BPRO109

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1215
ChainResidue
AGLY106
AARG107
APRO109
AHOH2060
BGLY197

site_idBC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE NZL A 1216
ChainResidue
AASP167
AGLN168
AGLU170
AHIS171
ATHR174
AMET178
AHOH2049
BGLN95
BTYR99
BLEU102
BALA129

site_idBC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE NZL B 1214
ChainResidue
AGLN95
ATYR99
ALEU102
AALA129
AHOH2024
BASP167
BGLN168
BALA169
BGLU170
BHIS171
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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