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4CK2

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 1211
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2027

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2040
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BLYS71
BARG166
BGLU170
BHIS171
BLEU172
BHOH2033

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AGLU170
AHIS171
ALEU172
AHOH2045

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2009
BHOH2018

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2018
AHOH2033

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
AACT1213
AHOH2010
AHOH2011
AHOH2046
BTYR99
BLYS103

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
ATYR99
ALYS103
AHOH2022
AHOH2059
BACT1214
BHOH2034

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
BHIS67
BVAL72
BALA91
BGLU92

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AHIS67
AVAL72
AALA91
AGLU92

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE NVU B 1216
ChainResidue
AARG107
APRO109
BHIS185
BSER195
BGLY197
BGLU198
BHOH2038

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NVU A 1215
ChainResidue
AHIS185
ASER195
AGLY197
AGLU198
AHOH2052
BARG107

site_idBC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NVU B 1217
ChainResidue
ATYR99
AALA129
BGLU170
BHIS171
BTHR174

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE NVU A 1216
ChainResidue
AGLU170
AHIS171
ATHR174
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

222036

PDB entries from 2024-07-03

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