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4CK3

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 Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1209
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1209
ChainResidue
AHOH2006
ATHR66
AHIS67
ALYS111
ALYS159

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2035

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2054

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2015
BHOH2025

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2022
AHOH2040

site_idAC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AALA105
AGLY106
AARG107
ATRP108
APRO109
BASN184
BHIS185
BHOH2041
BHOH2042

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AHOH2014
AHOH2015
AHOH2055
BTYR99
BLYS103
BACT1214

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
ATYR99
ALYS103
AHOH2028
BACT1213
BHOH2010
BHOH2036
BHOH2046

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT A 1212
ChainResidue
AHIS67
AVAL72
AALA91
AGLU92

site_idBC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
AARG187
BHIS67
BVAL72
BALA91
BGLU92

site_idBC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE K1T B 1216
ChainResidue
AGLN95
ATYR99
AALA129
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

site_idBC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE K1T A 1213
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

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PDB entries from 2024-07-24

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