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4CEC

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
AHOH2008
ATHR66
AHIS67
ALYS111
ALYS159

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1211
ChainResidue
BLYS71
BARG166
BHIS171
BLEU172
BHOH2010
BHOH2064

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1211
ChainResidue
ALYS71
AARG166
AHIS171
ALEU172
AHOH2011
AHOH2081

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1212
ChainResidue
AGLU85
AALA86
APHE100
ALYS103
AHOH2021
BARG107

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1212
ChainResidue
AARG107
AHOH2021
BGLU85
BALA86
BPHE100
BLYS103

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1213
ChainResidue
ATHR93
AGLY94
AGLN95
ATHR125
AGOL1215
AHOH2033
AHOH2095

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 1213
ChainResidue
BTHR93
BGLY94
BGLN95
BTHR125
BGOL1215
BHOH2026
BHOH2027

site_idAC9
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 1214
ChainResidue
BHIS185

site_idBC1
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 1214
ChainResidue
AHIS185

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL A 1215
ChainResidue
AGLY94
ASER123
ATHR124
ATHR125
AACT1213
AHOH2096
BGLN164

site_idBC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL B 1215
ChainResidue
AGLN164
AHOH2075
BGLY94
BSER123
BTHR124
BTHR125
BACT1213
BHOH2079

site_idBC4
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 2SS B 1216
ChainResidue
AGLN95
AGLU96
ATYR99
AALA128
AHOH2032
BASP167
BGLN168
BALA169
BGLU170
BHIS171
BTHR174
BMET178
BHOH2065
BHOH2081

site_idBC5
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 2SS A 1216
ChainResidue
AASP167
AGLN168
AALA169
AGLU170
AHIS171
ATHR174
AMET178
AHOH2082
AHOH2097
AHOH2098
BGLN95
BGLU96
BTYR99
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

227111

PDB entries from 2024-11-06

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