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4CJR

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 Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2007
BHOH2049

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS111
ALYS159
AHOH2007
AHOH2060
AHOH2088
ATHR66
AHIS67

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2010
BHOH2058

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2010
AHOH2068
AHOH2070

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2028
AHOH2052

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2024
BHOH2042

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLU85
APHE100
ALYS103
BARG107
BSO41213

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
AARG107
ASO41213
BGLU85
BPHE100
BLYS103

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 B 1214
ChainResidue
ALYS103
AHOH2018
AHOH2019
AHOH2071
BTYR99
BLYS103
BACT1215
BHOH2070

site_idBC1
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1214
ChainResidue
BHIS185

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
ATYR99
ALYS103
AHOH2036
BSO41214
BHOH2016
BHOH2059
BHOH2060

site_idBC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE FYM A 1215
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AHOH2089
BGLN95
BALA98
BALA128
BALA129

site_idBC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE FYM B 1216
ChainResidue
AGLN95
AALA98
AALA128
AALA129
AHOH2054
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174

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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