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4CGD

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 1210
ChainResidue
BTHR66
BHIS67
BLYS111
BLYS136
BLYS159
BHOH2031

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1210
ChainResidue
ALYS159
AHOH2034
ATHR66
AHIS67
ALYS111

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
AHOH2040

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 Residues8
DetailsBINDING SITE FOR RESIDUE EDO A 1213
ChainResidue
AGLY106
AARG107
ATRP108
APRO109
AHOH2024
BTYR83
BASN184
BHIS185

site_idAC8
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 1214
ChainResidue
AVAL72
AGLU92

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 1213
ChainResidue
BSER123
BTHR124
BTHR125
BHOH2016

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 1215
ChainResidue
ASER123
ATHR124
ATHR125
AHOH2016

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 8P3 B 1214
ChainResidue
AGLN95
ATHR125
AALA128
ATRP132
BGLU170
BHIS171
BTHR174
BMET178
BHOH2046

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE 8P3 A 1216
ChainResidue
AGLU170
AHIS171
ATHR174
BGLN95
BALA128
BTRP132

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

219140

PDB entries from 2024-05-01

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