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4AFJ

5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors

Functional Information from GO Data
ChainGOidnamespacecontents
A0004672molecular_functionprotein kinase activity
A0005524molecular_functionATP binding
A0006468biological_processprotein phosphorylation
B0004672molecular_functionprotein kinase activity
B0005524molecular_functionATP binding
B0006468biological_processprotein phosphorylation
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1385
ChainResidue
AARG96
AARG180
ALYS205
AASN213
AVAL214
AHOH2168

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1385
ChainResidue
BASN213
BVAL214
BARG96
BARG180
BLYS205

site_idAC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE SO4 B 1386
ChainResidue
BARG96
BHOH2064

site_idAC4
Number of Residues2
DetailsBINDING SITE FOR RESIDUE SO4 A 1386
ChainResidue
AARG96
AHOH2062

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1387
ChainResidue
AVAL208
AARG209
AHOH2063
AHOH2066
BARG209

site_idAC6
Number of Residues2
DetailsBINDING SITE FOR RESIDUE SO4 B 1387
ChainResidue
BARG278
BHOH2114

site_idAC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE GOL B 1388
ChainResidue
BPRO154
BVAL155
BILE156

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE GOL A 1388
ChainResidue
APRO154
AVAL155
AHOH2169

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 1389
ChainResidue
ATYR56
ATYR71
ALYS86
AASN129

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL B 1389
ChainResidue
BARG144
BSER147
BGLU249
BGLY253
BGLN254
BHOH2098

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL A 1390
ChainResidue
ASER215
APTR216
ALEU227
AILE228
AGLY230
AHOH2072
AHOH2074
XLEU203
XVAL207

site_idBC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL B 1390
ChainResidue
BTHR138
BGLN185
BASN186
BLEU188
BSJJ1392
BHOH2033
BHOH2059

site_idBC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 1391
ChainResidue
BTYR56
BTYR71
BLYS86
BASN129

site_idBC5
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SJJ A 1391
ChainResidue
AALA83
ALYS85
ALEU132
AASP133
ATYR134
AVAL135
APRO136
ALEU188
AASP200

site_idBC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE SJJ B 1392
ChainResidue
BPHE67
BVAL70
BALA83
BLYS85
BLEU132
BASP133
BTYR134
BVAL135
BPRO136
BLEU188
BASP200
BGOL1390

Functional Information from PROSITE/UniProt
site_idPS00107
Number of Residues25
DetailsPROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGNGSFGVVYqAklcdsgelv.........AIKK
ChainResidueDetails
AILE62-LYS86

site_idPS00108
Number of Residues13
DetailsPROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IcHrDIKpqNLLL
ChainResidueDetails
AILE177-LEU189

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
AASP181
BASP181

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
ChainResidueDetails
AILE62
BILE62

site_idSWS_FT_FI3
Number of Residues2
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000305|PubMed:17050006
ChainResidueDetails
ALYS85
BLYS85

site_idSWS_FT_FI4
Number of Residues2
DetailsMOD_RES: Phosphotyrosine => ECO:0000269|PubMed:12554650, ECO:0000269|PubMed:25169422
ChainResidueDetails
APTR216
BPTR216

site_idSWS_FT_FI5
Number of Residues2
DetailsMOD_RES: Phosphoserine => ECO:0000250|UniProtKB:Q9WV60
ChainResidueDetails
ASER389
BSER389

site_idSWS_FT_FI6
Number of Residues2
DetailsMOD_RES: Phosphothreonine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:23186163
ChainResidueDetails
ATHR390
BTHR390

226707

PDB entries from 2024-10-30

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