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Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a

Functional Information from GO Data
ChainGOidnamespacecontents
A0002039molecular_functionp53 binding
A0005634cellular_componentnucleus
A0008270molecular_functionzinc ion binding
A0016279molecular_functionprotein-lysine N-methyltransferase activity
A0042054molecular_functionhistone methyltransferase activity
B0002039molecular_functionp53 binding
B0005634cellular_componentnucleus
B0008270molecular_functionzinc ion binding
B0016279molecular_functionprotein-lysine N-methyltransferase activity
B0042054molecular_functionhistone methyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1194
ChainResidue
ACYS974
ACYS987
ACYS1017
ACYS1021

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1195
ChainResidue
ACYS980
ACYS1017
ACYS1023
ACYS1027

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1196
ChainResidue
ACYS976
ACYS980
ACYS985
ACYS974

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1197
ChainResidue
ACYS1115
ACYS1168
ACYS1170
ACYS1175

site_idAC5
Number of Residues17
DetailsBINDING SITE FOR RESIDUE SAH A 1198
ChainResidue
AHOH27
AHOH91
AHOH192
AHOH312
AMET1048
ATRP1050
ASER1084
ATYR1085
AARG1109
AASN1112
AHIS1113
ATYR1154
APHE1158
APHE1166
ATHR1167
ACYS1168
AGLN1169

site_idAC6
Number of Residues14
DetailsBINDING SITE FOR RESIDUE DXQ A 2000
ChainResidue
AHOH453
AASP1074
AALA1077
AASP1078
AARG1080
AASP1083
ASER1084
ALEU1086
AASP1088
ACYS1098
APHE1152
ATYR1154
AARG1157
APHE1158

site_idAC7
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 3001
ChainResidue
AASN963
AARG1132

site_idAC8
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 3004
ChainResidue
ACYS923
AARG924

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1194
ChainResidue
BCYS974
BCYS987
BCYS1017
BCYS1021

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1195
ChainResidue
BCYS980
BCYS1017
BCYS1023
BCYS1027

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1196
ChainResidue
BCYS974
BCYS976
BCYS980
BCYS985

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1197
ChainResidue
BCYS1115
BCYS1168
BCYS1170
BCYS1175

site_idBC4
Number of Residues18
DetailsBINDING SITE FOR RESIDUE SAH B 1198
ChainResidue
BHOH128
BHOH225
BHOH232
BHOH336
BMET1048
BTRP1050
BSER1084
BTYR1085
BARG1109
BPHE1110
BASN1112
BHIS1113
BTYR1154
BPHE1158
BPHE1166
BTHR1167
BCYS1168
BGLN1169

site_idBC5
Number of Residues14
DetailsBINDING SITE FOR RESIDUE DXQ B 2001
ChainResidue
BHOH324
BHOH344
BASP1074
BALA1077
BASP1078
BARG1080
BASP1083
BSER1084
BLEU1086
BASP1088
BCYS1098
BPHE1152
BTYR1154
BPHE1158

site_idBC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL B 3003
ChainResidue
ATHR961
AASN963
BASN963

site_idBC7
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 3005
ChainResidue
BARG924

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues34
DetailsBINDING:
ChainResidueDetails
ACYS974
AMET1048
ATYR1085
AASN1112
ACYS1115
ACYS1168
AGLN1169
ACYS1170
ACYS1175
BCYS974
BCYS976
ACYS976
BCYS980
BCYS985
BCYS987
BCYS1017
BCYS1021
BCYS1023
BCYS1027
BMET1048
BTYR1085
BASN1112
ACYS980
BCYS1115
BCYS1168
BGLN1169
BCYS1170
BCYS1175
ACYS985
ACYS987
ACYS1017
ACYS1021
ACYS1023
ACYS1027

site_idSWS_FT_FI2
Number of Residues2
DetailsSITE: Histone H3K9me binding => ECO:0000250
ChainResidueDetails
ATYR1067
BTYR1067

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PDB entries from 2024-07-10

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