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3NF7

Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design

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 A 2
ChainResidue
AHOH26
ATHR66
AHIS67
ALYS111
ALYS136
ALYS159
AHOH273

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 4
ChainResidue
ALEU172
AHOH222
ALYS71
AHIS171

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 5
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH251
AHOH275

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 7
ChainResidue
AALA169
AGLU170
AHIS171
ATHR174
AHOH279
BEDO214

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 9
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
BARG107

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 1
ChainResidue
ATHR174
AMET178
BALA128
BALA129
BTRP132

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY A 213
ChainResidue
AALA128
AALA129
ATRP132
AHOH277
BTHR174
BMET178

site_idAC8
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY A 214
ChainResidue
AALA105
AGLY106
AARG107
ATRP108
BTYR83
BASN184
BHIS185
BGLY197

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY A 215
ChainResidue
ATYR99
ALYS103
AHOH237
BACY5
BHOH15
BGLU87
BHOH238

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 8
ChainResidue
AHIS67
AVAL72
AALA91
AGLU92
AHOH290

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 216
ChainResidue
AGLN95
AHOH252
AHOH282
AHOH285
BSO48
BHOH276

site_idBC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE CIW A 221
ChainResidue
AVAL79
AGLY82
AILE84
AVAL150
AILE151
ASER153
AMET154
AGLU157
ALEU158
AHIS183
AHOH272

site_idBC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1
ChainResidue
BHOH22
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH285

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 3
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH219

site_idBC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 6
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH257
BHOH266

site_idBC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 8
ChainResidue
BTHR174
BHOH276
AEDO216
AHOH277
BALA169
BGLU170
BHIS171

site_idBC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 10
ChainResidue
AARG107
BGLU85
BALA86
BGLU87
BPHE100
BLYS103

site_idBC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACY B 213
ChainResidue
ATYR83
AASN184
AHIS185
AGLY197
BALA105
BGLY106
BARG107
BTRP108

site_idCC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY B 5
ChainResidue
AHOH16
AGLU87
AACY215
AHOH246
BTYR99
BLYS103
BHOH231

site_idCC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO B 214
ChainResidue
ASO47
ATHR174
AHOH279
BGLN95
BTYR99
BHOH246
BHOH258

site_idCC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE CIW B 215
ChainResidue
BGLN62
BVAL79
BGLY82
BILE84
BVAL150
BILE151
BMET154
BGLU157
BLEU158
BHIS183

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 2024-11-13

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