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4CE9

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 Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ATHR66
AHIS67
ALYS111
ALYS159

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2038

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2044

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY B 1212
ChainResidue
AARG107
BGLU85
BPHE100
BLYS103
BLEU104

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACY A 1212
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
BARG107

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL B 1213
ChainResidue
BGLY94
BGLN95
BSER123
BTHR124
BTHR125
BHOH2014
BHOH2022

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL A 1213
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2019
AHOH2034
AHOH2053

site_idAC9
Number of Residues13
DetailsBINDING SITE FOR RESIDUE O3N B 1214
ChainResidue
AGLN95
AGLU96
ATYR99
ATHR125
AHOH2016
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BLYS173
BTHR174
BMET178

site_idBC1
Number of Residues12
DetailsBINDING SITE FOR RESIDUE O3N A 1214
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
AHOH2054
BGLN95
BGLU96
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

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PDB entries from 2024-07-24

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