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4CIE

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 1209
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2038

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1209
ChainResidue
ALYS159
AHOH2052
ATHR66
AHIS67
ALYS111

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2007
BHOH2047

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2008
AHOH2064

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2019
BHOH2020
BHOH2031

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2023
AHOH2045

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AARG107
BGLU85
BPHE100
BLYS103

site_idAC9
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1213
ChainResidue
AHIS185

site_idBC1
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1213
ChainResidue
BHIS185

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACY B 1214
ChainResidue
AHOH2013
AHOH2014
AHOH2065
AHOH2067
BTYR99
BLYS103
BACY1215

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACY B 1215
ChainResidue
ATYR99
ALYS103
AHOH2029
AHOH2079
BACY1214
BHOH2009

site_idBC4
Number of Residues2
DetailsBINDING SITE FOR RESIDUE ACY B 1216
ChainResidue
ALYS173
BGLU96

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACY A 1214
ChainResidue
AGLU96
AHOH2078
BLYS173
BY7N1217

site_idBC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE Y7N A 1215
ChainResidue
AASP167
AGLN168
AGLU170
AHIS171
ATHR174
AMET178
AHOH2063
AHOH2080
BGLN95
BTYR99
BLEU102
BALA129

site_idBC7
Number of Residues14
DetailsBINDING SITE FOR RESIDUE Y7N B 1217
ChainResidue
AGLN95
ATYR99
ALEU102
AALA129
AACY1214
AHOH2025
BASP167
BGLN168
BGLU170
BHIS171
BTHR174
BMET178
BHOH2045
BHOH2058

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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