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4CFD

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 Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
AHOH2035
ATHR66
AHIS67
ALYS111
ALYS159

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BHIS171
BLEU172
BHOH2031

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AHIS171
ALEU172
AHOH2040

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AHOH2013
AHOH2014
AHOH2028

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
BGLY94
BGLN95
BSER123
BTHR124
BTHR125
BHOH2012
BHOH2013
BHOH2021

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
ATYR99
ALYS103
AACT1214
AHOH2017
BHOH2008

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1214
ChainResidue
AACT1213
AHOH2008
AHOH2009
BTYR99
BLYS103

site_idAC9
Number of Residues3
DetailsBINDING SITE FOR RESIDUE ACT A 1215
ChainResidue
AGLU85
APHE100
ALYS103

site_idBC1
Number of Residues3
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
AARG107
BGLU85
BPHE100

site_idBC2
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1214
ChainResidue
BHIS185

site_idBC3
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1216
ChainResidue
AHIS185

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE S8Y B 1215
ChainResidue
AGLN95
AALA128
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BHOH2033

site_idBC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE S8Y A 1217
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AHOH2041
AHOH2053
BGLN95
BALA128

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 2025-06-18

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