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4CJT

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 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2043

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2054
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2050

site_idAC4
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AHIS171
ALEU172
AHOH2062

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BALA169
BGLU170
BHIS171
BTHR174
BHOH2048

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AALA169
AGLU170
AHIS171
ATHR174
AHOH2060

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL B 1213
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2018
BHOH2032

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL A 1213
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2023
AHOH2044

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
AARG107
BGLU85
BALA86
BPHE100
BLYS103

site_idBC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE HLR B 1215
ChainResidue
AARG107
ATRP108
APRO109
BTRP108
BHIS185
BGLY197
BVAL201

site_idBC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE HLR A 1215
ChainResidue
ATRP108
AHIS185
AGLY197
AVAL201
BARG107
BTRP108
BPRO109

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 2024-06-26

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