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3AO2

Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase

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 Residues5
DetailsBINDING SITE FOR RESIDUE CD A 1001
ChainResidue
ACYS65
AHIS67
AGLU92
ACD1002
BASP131

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE CD A 1002
ChainResidue
AASP116
ACL501
ACD1001
AHOH7
AHOH14
ACYS65
AGLU92

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 501
ChainResidue
ACYS65
AASP116
AASN120
APHE121
ACD1002

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 750
ChainResidue
AHOH17
ALYS71
AHIS171
ALEU172

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 753
ChainResidue
ATHR66
AHIS67
ALYS159
BARG127

site_idAC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE MG A 754
ChainResidue
AASP64
ACYS65
AASP116

site_idAC7
Number of Residues11
DetailsBINDING SITE FOR RESIDUE AVX A 1
ChainResidue
AHIS185
AARG187
ASER195
AGLY197
AGLU198
AVAL201
AHOH218
BGLY106
BARG107
BTRP108
BPRO109

site_idAC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DTV A 213
ChainResidue
ATHR93
AGLY94
AGLN95
AGLY123
AALA124
ATHR125
AARG187
AHOH233
AHOH242

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CD B 1003
ChainResidue
AASP131
BCYS65
BHIS67
BGLU92
BCD1004

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE CD B 1004
ChainResidue
BHOH6
BHOH12
BCYS65
BGLU92
BASP116
BCL502
BCD1003

site_idBC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL B 502
ChainResidue
BCYS65
BASP116
BASN120
BPHE121
BCD1004

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 751
ChainResidue
BHOH25
BLYS71
BGLU170
BHIS171
BLEU172
BHOH224

site_idBC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 752
ChainResidue
AARG127
ALYS188
AGLY189
BCYS65
BTHR66
BHIS67
BLYS159

site_idBC5
Number of Residues8
DetailsBINDING SITE FOR RESIDUE DTT B 755
ChainResidue
BTHR93
BGLY94
BGLN95
BGLY123
BALA124
BTHR125
BARG187
BHOH230

site_idBC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE AVX B 1
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
BHIS185
BARG187
BSER195
BGLY197
BGLU198
BVAL201

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000250
ChainResidueDetails
AASP64
AASP116
BASP64
BASP116

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000305
ChainResidueDetails
AGLU152
BGLU152

Catalytic Information from CSA
site_idMCSA1
Number of Residues
DetailsM-CSA 175
ChainResidueDetails

site_idMCSA2
Number of Residues
DetailsM-CSA 175
ChainResidueDetails

226707

PDB entries from 2024-10-30

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