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4CJS

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
BHOH2050
BHOH2076

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS111
ALYS159
AHOH2066
ATHR66
AHIS67

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2010
BHOH2064

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2010
AHOH2077

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2032
AHOH2056

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2027
BHOH2041

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLU85
APHE100
ALYS103
AARG107
AHOH2041
BARG107
BSO41213

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
AARG107
ASO41213
BGLU85
BPHE100
BLYS103
BARG107
BHOH2031

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AASN184
AHIS185
AACT1215
AHOH2088
BGLY106
BTRP108
BPRO109

site_idBC1
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
BASN184
BHIS185
BACT1215
BHOH2072

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1215
ChainResidue
ATRP108
AGLY197
AVAL201
AACT1214
BARG107
BTRP108
BPRO109

site_idBC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
AARG107
ATRP108
APRO109
BTRP108
BGLY197
BVAL201
BACT1214

site_idBC4
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1216
ChainResidue
AGLU92

site_idBC5
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1216
ChainResidue
BGLU92

site_idBC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE L0Y B 1217
ChainResidue
AGLN95
ATYR99
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

site_idBC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE L0Y A 1217
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BTYR99

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

222036

PDB entries from 2024-07-03

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