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4CHZ

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 1212
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH404

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS159
AHOH438
AHOH405
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH444

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH444

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH407
AHOH439
AHOH458

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1214
ChainResidue
AHOH457
BGLY94
BSER123
BTHR124
BTHR125
BHOH401
BHOH405

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
AARG107
BGLU85
BPHE100
BLYS103

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 1216
ChainResidue
AHOH454
AHOH410
BTYR99
BLYS103
AACT311

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1217
ChainResidue
ATYR99
ALYS103
BHOH413
BACT306
AHOH423
BHOH410

site_idBC2
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1215
ChainResidue
AGLU92

site_idBC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 1216
ChainResidue
AGLU96
BLYS173

site_idBC4
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1218
ChainResidue
BGLU92

site_idBC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1217
ChainResidue
AASN184
AHIS185
AARG187
ASER195
BEDO308

site_idBC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 1218
ChainResidue
AGLY106
AARG107
ATRP108
AHOH404
BTYR83
BASN184
BHIS185

site_idBC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE EDO B 1219
ChainResidue
ATYR83
AASN184
AHIS185
AGLY197
AEDO307
BGLY106
BARG107
BPRO109

site_idBC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1219
ChainResidue
AGLN168
AGLU170
AHIS171
ATHR174

site_idBC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 1220
ChainResidue
BGLN168
BGLU170
BHIS171
BTHR174

site_idCC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE H75 A 1220
ChainResidue
AVAL79
AGLY82
AMET154
ALEU158
AHIS183

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

220113

PDB entries from 2024-05-22

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