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4CJQ

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 Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2008
BHOH2051

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS111
ALYS159
AHOH2007
AHOH2060
ATHR66
AHIS67

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2058

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2073

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2024
AHOH2049

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BSER123
BTHR124
BTHR125
BHOH2023
BHOH2042

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1213
ChainResidue
AARG107
AHOH2035
BGLU85
BPHE100
BLYS103

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 1214
ChainResidue
AHOH2014
AHOH2015
AHOH2075
BTYR99
BLYS103
BACT1215
BHOH2071

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 1215
ChainResidue
ATYR99
ALYS103
AHOH2033
BACT1214
BHOH2014
BHOH2059

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
AGLU85
APHE100
ALYS103
BARG107

site_idBC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE VXO B 1216
ChainResidue
AGLN95
ATYR99
AHOH2026
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178

site_idBC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE VXO A 1214
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AHOH2071
BGLN95
BTYR99
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

227561

PDB entries from 2024-11-20

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