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4CHQ

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
BHOH2028

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2039
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2037

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2046

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AEDO1214
AHOH2036

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BEDO1214
BHOH2024

site_idAC7
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1213
ChainResidue
BHIS185

site_idAC8
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1213
ChainResidue
AHIS185

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1214
ChainResidue
ATHR93
AGLY94
AGLN95
ASO41212

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 1214
ChainResidue
BTHR93
BGLY94
BGLN95
BSO41212

site_idBC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1215
ChainResidue
AGLU96
BLYS173
BCWU1216

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
AARG107
BGLU85
BPHE100
BLEU104

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT A 1216
ChainResidue
AGLU85
APHE100
ALYS103
ALEU104
AARG107
BARG107

site_idBC5
Number of Residues11
DetailsBINDING SITE FOR RESIDUE CWU B 1216
ChainResidue
AGLN95
ATYR99
ALEU102
AALA129
ATRP132
AEDO1215
BGLN168
BGLU170
BHIS171
BTHR174
BMET178

site_idBC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE CWU A 1217
ChainResidue
AGLN168
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTYR99
BLEU102
BALA129
BTRP132

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 2024-07-17

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