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4CEF

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 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
ATHR66
AHIS67
ALYS111
ALYS136

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2007
BHOH2049

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2009
AHOH2076

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AARG107
BGLU85
BALA86
BPHE100
BLYS103

site_idAC7
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1213
ChainResidue
BHIS185

site_idAC8
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1213
ChainResidue
AHIS185

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 1214
ChainResidue
ASER123
ATHR124
ATHR125
AHOH2031

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 1214
ChainResidue
BSER123
BTHR124
BTHR125
BHOH2018

site_idBC2
Number of Residues13
DetailsBINDING SITE FOR RESIDUE D0T B 1215
ChainResidue
AGLN95
AGLU96
ATYR99
AALA128
AALA129
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BLYS173
BTHR174
BMET178

site_idBC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE D0T A 1215
ChainResidue
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
BGLN95
BGLU96
BTYR99
BALA128
BALA129

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 2024-07-17

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