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4CGG

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
BHOH2034

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2047
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2038

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2053

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLU85
AALA86
AGLU87
APHE100
ALYS103
BARG107

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1213
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2019
AHOH2041

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AARG107
BGLU85
BALA86
BPHE100
BLYS103

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2015
BHOH2027

site_idAC9
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 1214
ChainResidue
BVAL72
BGLU92

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 1215
ChainResidue
APRO109
AHOH2029
BHIS185
BGLY197

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1216
ChainResidue
AHIS185
BALA105
BGLY106
BARG107
BTRP108
BPRO109

site_idBC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE K5Q B 1217
ChainResidue
AGLN95
AGLU96
ATYR99
AALA129
AHOH2022
BGLN168
BGLU170
BHIS171
BLYS173
BTHR174
BMET178
BHOH2039

site_idBC4
Number of Residues12
DetailsBINDING SITE FOR RESIDUE K5Q B 1218
ChainResidue
AGLN168
AGLU170
AHIS171
ALYS173
ATHR174
AMET178
AHOH2054
BGLN95
BGLU96
BTYR99
BALA129
BHOH2016

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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