Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00645 | Target Info | |||
| Target Name | HUMAN protein kinase cAMP-activated catalytic subunit alpha (PRKACA) | ||||
| Synonyms | PKA C-alpha; cAMP-dependent protein kinase catalytic subunit alpha | ||||
| Gene Name | PRKACA | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion | PDB:4WB8 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [1] |
| PDB Sequence |
GVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
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LEU49
3.921
GLY50
3.561
THR51
3.810
GLY52
3.352
SER53
2.769
PHE54
2.904
GLY55
2.840
VAL57
3.236
ALA70
3.422
LYS72
2.823
GLU91
4.846
VAL104
3.582
MET120
3.483
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AT9283 | Ligand Info | |||||
| Structure Description | Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor | PDB:5N23 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [2] |
| PDB Sequence |
KGEQESVKEF
18 LAKAKEDFLK28 KWESPAQNTA38 HLDQFERIRT48 LGTGSFGRVM58 LVKHKETGNH 68 YAMKILDKQK78 VVKLKQIEHT88 LNEKRIQQAV98 NFPFLVKLEF108 SFKDNSNLYM 118 VLEYAPGGEM128 FSHLRRIGRF138 EPHARFYAAQ149 IVLTFEYLHS159 LDLIYRDLKP 169 ENLLIDQQGY179 IKVADFGFAK189 RVKGRTWLCG200 TPEYLAPEII210 LSKGYNKAVD 220 WWALGVLIYE230 MAAGYPPFFA240 DQPIQIYEKI250 VSGKVRFPSH260 FSSDLKDLLR 270 NLLQVDLTKR280 FGNLKNGVND290 IKNHKWFATT300 DWIAIYQRKV310 EAPFIPKFSN 326 FDDYEEEEIR336 VINEKCGKEF347 SEF
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LEU49
3.670
GLY50
3.572
THR51
3.880
VAL57
3.928
ALA70
3.416
VAL104
4.737
LEU120
3.668
GLU121
2.736
TYR122
3.380
ALA123
2.746
PRO124
3.600
|
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| Ligand Name: VX-680 | Ligand Info | |||||
| Structure Description | Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680 | PDB:3AMB | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
AAAAKKGEQE
13 SVKEFLAKAK23 EDFLKKWESP33 AQNTAHLDQF43 ERIRTLGTGS53 FGRVMLVKHK 63 ETGNHYAMKI73 LDKQKVVKLK83 QIEHTLNEKR93 IQQAVNFPFL103 VKLEFSFKDN 113 SNLYMVLEYA123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI 163 YRDLKPENLL173 IDQQGYIKVA183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG 214 YNKAVDWWAL224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD 264 LKDLLRNLLQ274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF 314 IPKFKSNFDD329 YEEEEIRVIN340 EKCGKEFSEF350
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VX6 or .VX62 or .VX63 or :3VX6;style chemicals stick;color identity;select .A:49 or .A:50 or .A:57 or .A:70 or .A:72 or .A:91 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:170 or .A:173 or .A:183 or .A:184 or .A:326 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: JNJ-7706621 | Ligand Info | |||||
| Structure Description | Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621 | PDB:3AMA | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [3] |
| PDB Sequence |
GNAAAAKKGE
11 QESVKEFLAK21 AKEDFLKKWE31 SPAQNTAHLD41 QFERIRTLGT51 GSFGRVMLVK 61 HKETGNHYAM71 KILDKQKVVK81 LKQIEHTLNE91 KRIQQAVNFP101 FLVKLEFSFK 111 DNSNLYMVLE121 YAPGGEMFSH131 LRRIGRFSEP141 HARFYAAQIV151 LTFEYLHSLD 161 LIYRDLKPEN171 LLIDQQGYIK181 VADFGFAKRV191 KGRTWLCGTP202 EYLAPEIILS 212 KGYNKAVDWW222 ALGVLIYEMA232 AGYPPFFADQ242 PIQIYEKIVS252 GKVRFPSHFS 262 SDLKDLLRNL272 LQVDLTKRFG282 NLKNGVNDIK292 NHKWFATTDW302 IAIYQRKVEA 312 PFIPKFKSNF327 DDYEEEEIRV337 INEKCGKEFS348 EF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SKE or .SKE2 or .SKE3 or :3SKE;style chemicals stick;color identity;select .A:48 or .A:49 or .A:50 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:130 or .A:170 or .A:173 or .A:183 or .A:326 or .A:327 or .A:328 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR48
4.883
LEU49
3.199
GLY50
4.004
VAL57
3.142
ALA70
3.381
VAL104
4.412
LEU120
3.620
GLU121
2.787
TYR122
3.499
ALA123
2.809
PRO124
4.387
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| Ligand Name: 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 | PDB:5IZJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFNFDDYE 331 EEEIRVINEK342 CGKEFSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6J9 or .6J92 or .6J93 or :36J9;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:100 or .A:152 or .A:155 or .A:292 or .A:302 or .A:303 or .A:306 or .A:307 or .A:49 or .A:50 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:173 or .A:183 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER14
4.193
VAL15
3.692
PHE18
3.466
LEU19
4.965
PHE100
3.822
LEU152
3.462
GLU155
3.163
LYS292
3.146
TRP302
4.373
ILE303
3.786
TYR306
3.525
GLN307
4.116
LEU49
3.594
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: D-arginine | Ligand Info | |||||
| Structure Description | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 | PDB:5IZJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFNFDDYE 331 EEEIRVINEK342 CGKEFSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DAR or .DAR2 or .DAR3 or :3DAR;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:54 or .A:166 or .A:184 or .A:187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: H-89 | Ligand Info | |||||
| Structure Description | Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89 | PDB:3VQH | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [5] |
| PDB Sequence |
AAAKKGEQES
14 VKEFLAKAKE24 DFLKKWESPA34 QNTAHLDQFE44 RIKTLGTGSF54 GRVMLVKHKE 64 TGNHYAMKIL74 DKQKVVKLKQ84 IEHTLNEKRI94 LQAVNFPFLV104 KLEFSFKDNS 114 NLYMVMEYVP124 GGEMFSHLRR134 IGRFSEPHAR144 FYAAQIVLTF154 EYLHSLDLIY 164 RDLKPENLLI174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY 215 NKAVDWWALG225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL 265 KDLLRNLLQV275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI 315 PKFKGPGDTS325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IQB or .IQB2 or .IQB3 or :3IQB;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU49
3.263
GLY50
3.657
THR51
3.518
GLY52
3.380
SER53
4.228
PHE54
3.264
GLY55
3.855
ARG56
4.029
VAL57
3.446
ALA70
3.331
LYS72
4.078
LEU74
3.939
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| Ligand Name: D-Alanine | Ligand Info | |||||
| Structure Description | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1416 | PDB:5J5X | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
GSEQESVKEF
18 LAKAKEDFLK28 KWESPAQNTA38 HLDQFERIKT48 LGTGSFGRVM58 LVKHKETGNH 68 YAMKILDKQK78 VVKLKQIEHT88 LNEKRILQAV98 NFPFLVKLEF108 SFKDNSNLYM 118 VMEYVPGGEM128 FSHLRRIGRF138 SEPHARFYAA148 QIVLTFEYLH158 SLDLIYRDLK 168 PENLLIDQQG178 YIQVTDFGFA188 KRVKGRTWLC199 GTPEYLAPEI209 ILSKGYNKAV 219 DWWALGVLIY229 EMAAGYPPFF239 ADQPIQIYEK249 IVSGKVRFPS259 HFSSDLKDLL 269 RNLLQVDLTK279 RFGNLKNGVN289 DIKNHKWFAT299 TDWIAIYQRK309 VEAPFIPKFK 319 GPGDTSNFDD329 YEEEEIRVIN340 EKCGKEFSEF350
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DAL or .DAL2 or .DAL3 or :3DAL;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:54 or .A:187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion | PDB:4WB8 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [1] |
| PDB Sequence |
GVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:113 or .A:114 or .A:137 or .A:138 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:336 or .A:337 or .A:339 or .A:340 or .A:342; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion | PDB:4WB8 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [1] |
| PDB Sequence |
GVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:87 or .A:165 or .A:189 or .A:195 or .A:196 or .A:198 or .A:199 or .A:209 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2S,3S)-butane-2,3-diol | Ligand Info | |||||
| Structure Description | Human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3OVV | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [6] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUD or .BUD2 or .BUD3 or :3BUD;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:168 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide | Ligand Info | |||||
| Structure Description | Human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3OVV | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [6] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SB or .1SB2 or .1SB3 or :31SB;style chemicals stick;color identity;select .A:49 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU49
4.248
THR51
4.127
GLY52
3.542
SER53
3.357
PHE54
3.128
GLY55
3.718
ARG56
3.616
VAL57
3.668
ALA70
3.308
LYS72
2.854
ILE73
4.676
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|||||
| Ligand Name: N'-[(E)-(2,4-Dihydroxy-6-Methylphenyl)methylidene]-2-(3-Methoxyphenyl)acetohydrazide | Ligand Info | |||||
| Structure Description | human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3POO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [7] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFDTSNFD 328 DYEEEEIRVI339 NEKCGKEFSE349 F
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S69 or .S692 or .S693 or :3S69;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU49
3.740
GLY50
4.434
THR51
3.938
GLY52
3.434
SER53
3.351
PHE54
3.030
GLY55
3.673
ARG56
3.746
VAL57
3.595
ALA70
3.306
LYS72
2.864
ILE73
4.773
|
|||||
| Ligand Name: N'-[(2S)-2-(3,5-Difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide | Ligand Info | |||||
| Structure Description | Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) | PDB:6QJ7 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [8] |
| PDB Sequence |
ESVKEFLAKA
22 KEDFLKKWES32 PAQNTAHLDQ42 FERIKTLGTG52 SFGRVMLVKH62 KETGNHYAMK 72 ILDKQKVVKL82 KQIEHTLNEK92 RILQAVNFPF102 LVKLEFSFKD112 NSNLYMVMEY 122 VPGGEMFSHL132 RRIGRFSEPH142 ARFYAAQIVL152 TFEYLHSLDL162 IYRDLKPENL 172 LIDQQGYIQV182 TDFGFAKRVK192 GRTWLCGTPE203 YLAPEIILSK213 GYNKAVDWWA 223 LGVLIYEMAA233 GYPPFFADQP243 IQIYEKIVSG253 KVRFPSHFSS263 DLKDLLRNLL 273 QVDLTKRFGN283 LKNGVNDIKN293 HKWFATTDWI303 AIYQRKVEAP313 FIPKFKGPGD 323 TSNFDDYEEE333 EIRVINEKCG344 KEFSEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4B or .J4B2 or .J4B3 or :3J4B;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU49
3.610
GLY50
3.136
THR51
3.130
GLY52
3.787
PHE54
3.718
GLY55
3.521
ARG56
3.795
VAL57
3.288
ALA70
3.402
LYS72
2.814
LEU74
3.228
GLU91
4.703
|
|||||
| Ligand Name: 7-[(3s,4r)-4-(3-Chlorophenyl)carbonylpyrrolidin-3-Yl]-3h-Quinazolin-4-One | Ligand Info | |||||
| Structure Description | Protein Kinase A in complex with an Inhibitor | PDB:4UJ1 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [9] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVX or .NVX2 or .NVX3 or :3NVX;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
4.017
GLY50
3.431
THR51
3.947
GLY52
4.913
SER53
4.040
PHE54
4.702
GLY55
2.783
ARG56
2.966
VAL57
3.498
ALA70
3.252
LYS72
3.395
ILE73
4.429
LEU74
3.819
|
|||||
| Ligand Name: 9-Hydroxynonanoic acid | Ligand Info | |||||
| Structure Description | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 | PDB:5IZJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFNFDDYE 331 EEEIRVINEK342 CGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZEU or .ZEU2 or .ZEU3 or :3ZEU;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:72 or .A:74 or .A:127 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 7-[(3s,4r)-4-[4-(Trifluoromethyl)phenyl]carbonylpyrrolidin-3-Yl]-3h-Quinazolin-4-One | Ligand Info | |||||
| Structure Description | Protein Kinase A in complex with an Inhibitor | PDB:4UJ9 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [9] |
| PDB Sequence |
SEQESVKEFL
19 AKAKEDFLKK29 WESPAQNTAH39 LDQFERIKTL49 GTGSFGRVML59 VKHKETGNHY 69 AMKILDKQKV79 VKLKQIEHTL89 NEKRILQAVN99 FPFLVKLEFS109 FKDNSNLYMV 119 MEYVPGGEMF129 SHLRRIGRFS139 EPHARFYAAQ149 IVLTFEYLHS159 LDLIYRDLKP 169 ENLLIDQQGY179 IQVTDFGFAK189 RVKGRTWLCG200 TPEYLAPEII210 LSKGYNKAVD 220 WWALGVLIYE230 MAAGYPPFFA240 DQPIQIYEKI250 VSGKVRFPSH260 FSSDLKDLLR 270 NLLQVDLTKR280 FGNLKNGVND290 IKNHKWFATT300 DWIAIYQRKV310 EAPFIPKFKG 320 PGDTSNFDDY330 EEEEIRVINE341 KCGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3N or .S3N2 or .S3N3 or :3S3N;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.494
GLY50
2.790
THR51
3.072
GLY52
3.180
SER53
3.582
PHE54
3.017
GLY55
2.679
ARG56
2.868
VAL57
3.021
ALA70
3.209
LYS72
3.074
ILE73
4.611
LEU74
3.291
|
|||||
| Ligand Name: (2s)-2-Amino-N'-[(1e)-(3-Bromo-4-Hydroxyphenyl)methylidene]-2-Phenylethanehydrazide | Ligand Info | |||||
| Structure Description | Human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3OWP | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [10] |
| PDB Sequence |
VKEFLAKAKE
24 DFLKKWESPA34 QNTAHLDQFE44 RIKTLGTGSF54 GRVMLVKHKE64 TGNHYAMKIL 74 DKQKVVKLKQ84 IEHTLNEKRI94 LQAVNFPFLV104 KLEFSFKDNS114 NLYMVMEYVP 124 GGEMFSHLRR134 IGRFSEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SB or .2SB2 or .2SB3 or :32SB;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.884
GLY50
4.679
THR51
3.608
GLY52
3.410
PHE54
4.733
GLY55
3.625
ARG56
3.861
VAL57
3.804
ALA70
3.367
LYS72
3.292
LEU74
3.952
|
|||||
| Ligand Name: N-(3-{[5-chloro-2-(phenylamino)pyrimidin-4-yl]amino}phenyl)prop-2-enamide | Ligand Info | |||||
| Structure Description | PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor | PDB:6FRX | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [11] |
| PDB Sequence |
QESVKEFLAK
21 AKEDFLKKWE31 SPAQNTAHLD41 QFERIRTLGT51 GSFGRVMLVK61 HKETGNHYAM 71 KILDKQKVVK81 LKQIEHTLNE91 KRIQQAVNFP101 FLVKLEFSFK111 DNSNLYMVLE 121 YAPGGEMFSH131 LRRIGRFEPH142 ARFYAAQIVL152 TFEYLHSLDL162 IYRDLKPENL 172 LIDQQGYIKV182 ADFGFAKRVK192 GRTWLCGTPE203 YLAPEIILSK213 GYNKAVDWWA 223 LGVLIYEMAA233 GYPPFFADQP243 IQIYEKIVSG253 KVRFPSHFSS263 DLKDLLRNLL 273 QVDLTKRFGN283 LKNGVNDIKN293 HKWFATTDWI303 AIYQRKVEAP313 FIPKFKSNFD 328 DYEEEEIRVI339 NEKCGKEFSE349 F
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E3Z or .E3Z2 or .E3Z3 or :3E3Z;style chemicals stick;color identity;select .A:47 or .A:49 or .A:50 or .A:51 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Benzothiophen-3-ylmethanol | Ligand Info | |||||
| Structure Description | PKA in complex with a benzothiophene fragment compound. | PDB:5BX7 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [12] |
| PDB Sequence |
AAKKGEQESV
15 KEFLAKAKED25 FLKKWESPAQ35 NTAHLDQFER45 IKTLGTGSFG55 RVMLVKHKET 65 GNHYAMKILD75 KQKVVKLKQI85 EHTLNEKRIL95 QAVNFPFLVK105 LEFSFKDNSN 115 LYMVMEYVPG125 GEMFSHLRRI135 GRFSEPHARF145 YAAQIVLTFE155 YLHSLDLIYR 165 DLKPENLLID175 QQGYIQVTDF185 GFAKRVKGRT195 WLCGTPEYLA206 PEIILSKGYN 216 KAVDWWALGV226 LIYEMAAGYP236 PFFADQPIQI246 YEKIVSGKVR256 FPSHFSSDLK 266 DLLRNLLQVD276 LTKRFGNLKN286 GVNDIKNHKW296 FATTDWIAIY306 QRKVEAPFIP 316 KFKGPGDTSN326 FDDYEEEEIR336 VINEKCGKEF347 SEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4W1 or .4W12 or .4W13 or :34W1;style chemicals stick;color identity;select .A:49 or .A:50 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:173 or .A:183 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chlorophthalazin-1(2H)-one | Ligand Info | |||||
| Structure Description | PKA in complex with a halogenated phthalazinone fragment compound. | PDB:5BX6 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [13] |
| PDB Sequence |
AAKKGEQESV
15 KEFLAKAKED25 FLKKWESPAQ35 NTAHLDQFER45 IKTLGTGSFG55 RVMLVKHKET 65 GNHYAMKILD75 KQKVVKLKQI85 EHTLNEKRIL95 QAVNFPFLVK105 LEFSFKDNSN 115 LYMVMEYVPG125 GEMFSHLRRI135 GRFSEPHARF145 YAAQIVLTFE155 YLHSLDLIYR 165 DLKPENLLID175 QQGYIQVTDF185 GFAKRVKGRT195 WLCGTPEYLA206 PEIILSKGYN 216 KAVDWWALGV226 LIYEMAAGYP236 PFFADQPIQI246 YEKIVSGKVR256 FPSHFSSDLK 266 DLLRNLLQVD276 LTKRFGNLKN286 GVNDIKNHKW296 FATTDWIAIY306 QRKVEAPFIP 316 KFKGPGDTSN326 FDDYEEEEIR336 VINEKCGKEF347 SEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .495 or .4952 or .4953 or :3495;style chemicals stick;color identity;select .A:49 or .A:50 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-N~1~-[5-(3-Methyl-1h-Indazol-5-Yl)-1,3,4-Thiadiazol-2-Yl]-3-(4-Methylphenyl)propane-1,2-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | PDB:3L9M | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [14] |
| PDB Sequence |
EQESVKEFLA
20 KAKEDFLKKW30 ESPAQNTAHL40 DQFERIKTLG50 TGSFGRVMLV60 KHKETGNHYA 70 MKILDKQKVV80 KLKQIEHTLN90 EKRILQAVNF100 PFLVKLEFSF110 KDNSNLYMVM 120 EYAPGGEMFS130 HLRRIGRFSE140 PHARFYAAQI150 VLTFEYLHSL160 DLIYRDLKPE 170 NLMIDQQGYI180 KVTDFGFAKR190 VKGRTWLCGT201 PEYLAPEIIL211 SKGYNKAVDW 221 WALGVLIYEM231 AAGYPPFFAD241 QPIQIYEKIV251 SGKVRFPSHF261 SSDLKDLLRN 271 LLQVDLTKRF281 GNLKNGVNDI291 KNHKWFATTD301 WIAIYQRKVE311 APFIPKFKGP 321 GDTSNFDDYE331 EEEIRVINEK342 CGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9M or .L9M2 or .L9M3 or :3L9M;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:54 or .A:57 or .A:70 or .A:72 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:166 or .A:168 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.164
GLY50
3.818
THR51
4.893
PHE54
3.436
VAL57
3.982
ALA70
3.265
LYS72
3.220
GLU91
4.748
VAL104
3.715
MET120
3.441
GLU121
2.743
TYR122
3.810
|
|||||
| Ligand Name: 7-{(3s,4r)-4-[(5-Bromothiophen-2-Yl)carbonyl]pyrrolidin-3-Yl}quinazolin-4(3h)-One | Ligand Info | |||||
| Structure Description | Protein Kinase A in complex with an Inhibitor | PDB:4UJA | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [9] |
| PDB Sequence |
ESVKEFLAKA
22 KEDFLKKWES32 PAQNTAHLDQ42 FERIKTLGTG52 SFGRVMLVKH62 KETGNHYAMK 72 ILDKQKVVKL82 KQIEHTLNEK92 RILQAVNFPF102 LVKLEFSFKD112 NSNLYMVMEY 122 VPGGEMFSHL132 RRIGRFSEPH142 ARFYAAQIVL152 TFEYLHSLDL162 IYRDLKPENL 172 LIDQQGYIQV182 TDFGFAKRVK192 GRTWLCGTPE203 YLAPEIILSK213 GYNKAVDWWA 223 LGVLIYEMAA233 GYPPFFADQP243 IQIYEKIVSG253 KVRFPSHFSS263 DLKDLLRNLL 273 QVDLTKRFGN283 LKNGVNDIKN293 HKWFATTDWI303 AIYQRKVEAP313 FIPKFKGPGD 323 TSNFDDYEEE333 EIRVINEKCG344 KEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4L7 or .4L72 or .4L73 or :34L7;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.205
GLY50
3.020
THR51
3.333
GLY52
3.524
SER53
4.635
PHE54
4.059
GLY55
3.180
ARG56
3.695
VAL57
3.408
ALA70
3.270
LYS72
3.330
ILE73
4.757
LEU74
3.528
|
|||||
| Ligand Name: 7-[(3s,4r)-4-(3-Fluorophenyl)carbonylpyrrolidin-3-Yl]-3h-Quinazolin-4-One | Ligand Info | |||||
| Structure Description | Protein Kinase A in complex with an Inhibitor | PDB:4UJB | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [9] |
| PDB Sequence |
AAAKKGEQES
14 VKEFLAKAKE24 DFLKKWESPA34 QNTAHLDQFE44 RIKTLGTGSF54 GRVMLVKHKE 64 TGNHYAMKIL74 DKQKVVKLKQ84 IEHTLNEKRI94 LQAVNFPFLV104 KLEFSFKDNS 114 NLYMVMEYVP124 GGEMFSHLRR134 IGRFSEPHAR144 FYAAQIVLTF154 EYLHSLDLIY 164 RDLKPENLLI174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY 215 NKAVDWWALG225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL 265 KDLLRNLLQV275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI 315 PKFKGPGDTS325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BQ or .8BQ2 or .8BQ3 or :38BQ;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.417
GLY50
2.883
THR51
3.063
GLY52
3.016
PHE54
4.573
GLY55
2.734
ARG56
2.864
VAL57
3.085
ALA70
3.163
LYS72
2.928
ILE73
4.957
LEU74
3.746
|
|||||
| Ligand Name: (2s)-N~1~-[5-(1h-Indazol-5-Yl)-1,3,4-Thiadiazol-2-Yl]-3-(4-Methylphenyl)propane-1,2-Diamine | Ligand Info | |||||
| Structure Description | crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 | PDB:3L9N | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [14] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYA 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLM 173 IDQQGYIKVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPGPGDTSNF 327 DDYEEEEIRV337 INEKCGKEFS348 EF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9N or .L9N2 or .L9N3 or :3L9N;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:54 or .A:57 or .A:70 or .A:72 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:166 or .A:168 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.367
GLY50
3.861
THR51
4.984
PHE54
3.474
VAL57
3.751
ALA70
3.265
LYS72
3.027
GLU91
4.375
VAL104
3.755
MET120
3.448
GLU121
2.854
|
|||||
| Ligand Name: 4'-Hydroxy-3'-methylacetophenone | Ligand Info | |||||
| Structure Description | human cAMP-dependent protein kinase in complex with a small fragment | PDB:3OOG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
KEFLAKAKED
25 FLKKWESPAQ35 NTAHLDQFER45 IKTLGTGSFG55 RVMLVKHKET65 GNHYAMKILD 75 KQKVVKLKQI85 EHTLNEKRIL95 QAVNFPFLVK105 LEFSFKDNSN115 LYMVMEYVPG 125 GEMFSHLRRI135 GRFSEPHARF145 YAAQIVLTFE155 YLHSLDLIYR165 DLKPENLLID 175 QQGYIQVTDF185 GFAKRVKGRT195 WLCGTPEYLA206 PEIILSKGYN216 KAVDWWALGV 226 LIYEMAAGYP236 PFFADQPIQI246 YEKIVSGKVR256 FPSHFSSDLK266 DLLRNLLQVD 276 LTKRFGNLKN286 GVNDIKNHKW296 FATTDWIAIY306 QRKVEAPFIP316 KFKGPGDTSN 326 FDDYEEEEIR336 VINEKCGKEF347 SEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTP or .YTP2 or .YTP3 or :3YTP;style chemicals stick;color identity;select .A:49 or .A:57 or .A:70 or .A:72 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[2-({(2s)-2-Amino-3-[4-(Trifluoromethyl)phenyl]propyl}amino)-1,3-Thiazol-5-Yl]-1,3-Dihydro-2h-Indol-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of pka with compound 36 | PDB:3L9L | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
EQESVKEFLA
20 KAKEDFLKKW30 ESPAQNTAHL40 DQFERIKTLG50 TGSFGRVMLV60 KHKETGNHYA 70 MKILDKQKVV80 KLKQIEHTLN90 EKRILQAVNF100 PFLVKLEFSF110 KDNSNLYMVM 120 EYVPGGEMFS130 HLRRIGRFSE140 PHARFYAAQI150 VLTFEYLHSL160 DLIYRDLKPE 170 NLLIDQQGYI180 QVTDFGFAKR190 VKGRTWLCGT201 PEYLAPEIIL211 SKGYNKAVDW 221 WALGVLIYEM231 AAGYPPFFAD241 QPIQIYEKIV251 SGKVRFPSHF261 SSDLKDLLRN 271 LLQVDLTKRF281 GNLKNGVNDI291 KNHKWFATTD301 WIAIYQRKVE311 APFIPKFKGP 321 GDTSNFDDYE331 EEEIRVINEK342 CGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9L or .L9L2 or .L9L3 or :3L9L;style chemicals stick;color identity;select .A:49 or .A:50 or .A:54 or .A:57 or .A:70 or .A:72 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:127 or .A:166 or .A:168 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.081
GLY50
3.926
PHE54
3.536
VAL57
3.739
ALA70
3.066
LYS72
2.849
GLU91
4.313
VAL104
4.010
MET120
3.837
GLU121
2.987
TYR122
3.306
VAL123
2.748
|
|||||
| Ligand Name: 7-[(3s,4r)-4-(3-Iodanylphenyl)carbonylpyrrolidin-3-Yl]-3h-Quinazolin-4-One | Ligand Info | |||||
| Structure Description | Protein Kinase A in complex with an Inhibitor | PDB:4UJ2 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [9] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVV or .NVV2 or .NVV3 or :3NVV;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.986
GLY50
3.060
THR51
3.512
GLY52
3.364
GLY55
3.573
ARG56
3.844
VAL57
3.341
ALA70
3.308
LYS72
3.437
LEU74
4.607
VAL104
3.852
|
|||||
| Ligand Name: (2R)-4-amino-N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-phenylbutanamide | Ligand Info | |||||
| Structure Description | Human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3P0M | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [16] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4SB or .4SB2 or .4SB3 or :34SB;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:166 or .A:168 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.862
GLY50
4.904
THR51
3.813
GLY52
3.474
SER53
4.613
PHE54
3.891
GLY55
3.527
ARG56
3.783
VAL57
3.626
ALA70
3.364
LYS72
2.799
ILE73
4.886
LEU74
3.673
|
|||||
| Ligand Name: 6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]formamido}-N-[(1R)-1-[(5-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}pentyl)carbamoyl]ethyl]hexanamide | Ligand Info | |||||
| Structure Description | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 | PDB:3AGL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [17] |
| PDB Sequence |
EQESVKEFLA
20 KAKEDFLKKW30 ESPAQNTAHL40 DQFERIKTLG50 TGSFGRVMLV60 KHKETGNHYA 70 MKILDKQKVV80 KLKQIEHTLN90 EKRILQAVNF100 PFLVKLEFSF110 KDNSNLYMVM 120 EYVPGGEMFS130 HLRRIGRFSE140 PHARFYAAQI150 VLTFEYLHSL160 DLIYRDLKPE 170 NLLIDQQGYI180 QVTDFGFAKR190 VKGRTWLCGT201 PEYLAPEIIL211 SKGYNKAVDW 221 WALGVLIYEM231 AAGYPPFFAD241 QPIQIYEKIV251 SGKVRFPSHF261 SSDLKDLLRN 271 LLQVDLTKRF281 GNLKNGVNDI291 KNHKWFATTD301 WIAIYQRKVE311 APFIPKFKGP 321 GDTSNFDDYE331 EEEIRVINEK342 CGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A03 or .A032 or .A033 or :3A03;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:129 or .A:133 or .A:168 or .A:169 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:187 or .A:201 or .A:203 or .A:204 or .A:230 or .A:236 or .A:327 or .A:328 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.789
GLY50
3.990
THR51
3.777
GLY52
3.180
SER53
2.994
PHE54
2.949
GLY55
3.300
ARG56
3.824
VAL57
3.470
ALA70
3.324
LYS72
4.005
LEU74
3.718
VAL104
3.497
MET120
3.667
GLU121
2.843
TYR122
3.626
VAL123
3.088
GLU127
2.587
|
|||||
| Ligand Name: (2S)-2-amino-N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2-phenylacetamide | Ligand Info | |||||
| Structure Description | Human cAMP-dependent protein kinase in complex with an inhibitor | PDB:3OXT | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3SB or .3SB2 or .3SB3 or :33SB;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.662
GLY50
4.822
THR51
3.595
GLY52
3.520
PHE54
4.536
GLY55
3.567
ARG56
3.648
VAL57
3.624
ALA70
3.248
LYS72
3.662
LEU74
3.926
|
|||||
| Ligand Name: 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PRKACA complexed with DS01080522 | PDB:7Y1G | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [19] |
| PDB Sequence |
VKEFLAKAKE
24 DFLKKWESPA34 QNTAHLDQFE44 RIKTLGTGSF54 GRVMLVKHKE64 TGNHYAMKIL 74 DKQKVVKLKQ84 IEHTLNEKRI94 LQAVNFPFLV104 KLEFSFKDNS114 NLYMVMEYVP 124 GGEMFSHLRR134 IGRFSEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I5G or .I5G2 or .I5G3 or :3I5G;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:168 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.651
GLY50
3.710
THR51
3.281
GLY52
3.216
SER53
3.617
PHE54
3.440
GLY55
3.047
ARG56
3.727
VAL57
3.721
ALA70
3.477
LYS72
3.359
LEU74
4.107
VAL104
3.833
|
|||||
| Ligand Name: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor | PDB:5UZK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [20] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWESP33 AQNTAHLDQF43 ERIKTLGTGS53 FGRVMLVKHK63 ETGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 PGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDQQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .504 or .5042 or .5043 or :3504;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:166 or .A:168 or .A:173 or .A:183 or .A:184 or .A:186 or .A:187 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.646
GLY50
4.919
THR51
4.162
GLY52
3.548
SER53
3.431
PHE54
3.426
GLY55
3.610
ARG56
3.460
VAL57
3.275
ALA70
3.214
LYS72
2.788
ILE73
4.295
LEU74
4.983
GLU91
4.743
|
|||||
| Ligand Name: N-((3R,4R)-4-(4-(2-Fluoro-3-methoxy-6-propoxybenzoyl)benzamido)pyrrolidin-3-yl)-1H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 | PDB:6C0U | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [21] |
| PDB Sequence |
EQESVKEFLA
20 KAKEDFLKKW30 ESPAQNTAHL40 DQFERIKTLG50 TGSFGRVMLV60 KHKETGNHYA 70 MKILDKQKVV80 KLKQIEHTLN90 EKRILQAVNF100 PFLVKLEFSF110 KDNSNLYMVM 120 EYVPGGEMFS130 HLRRIGRFSE140 PHARFYAAQI150 VLTFEYLHSL160 DLIYRDLKPE 170 NLLIDQQGYI180 QVTDFGFAKR190 VKGRTWLCGT201 PEYLAPEIIL211 SKGYNKAVDW 221 WALGVLIYEM231 AAGYPPFFAD241 QPIQIYEKIV251 SGKVRFPSHF261 SSDLKDLLRN 271 LLQVDLTKRF281 GNLKNGVNDI291 KNHKWFATTD301 WIAIYQRKVE311 APFIPKFKGP 321 GDTSNFDDYE331 EEEIRVINEK342 CGKEFSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EE4 or .EE42 or .EE43 or :3EE4;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:74 or .A:84 or .A:87 or .A:88 or .A:91 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:186 or .A:187 or .A:327 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.892
GLY50
3.075
THR51
3.583
GLY52
3.416
SER53
3.099
PHE54
2.708
GLY55
3.224
ARG56
3.811
VAL57
3.177
ALA70
3.153
LYS72
4.065
LEU74
3.528
GLN84
4.863
HIS87
4.382
THR88
3.692
GLU91
3.864
|
|||||
| Ligand Name: N-[(1s)-2-Amino-1-(2,4-Dichlorobenzyl)ethyl]-5-[2-(Methylamino)pyrimidin-4-Yl]thiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies | PDB:2GU8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [22] |
| PDB Sequence |
SVKEFLAKAK
23 EDFLKKWETP33 SQNTAQLDQF43 DRIKTLGTGS53 FGRVMLVKHK63 ESGNHYAMKI 73 LDKQKVVKLK83 QIEHTLNEKR93 ILQAVNFPFL103 VKLEFSFKDN113 SNLYMVMEYV 123 AGGEMFSHLR133 RIGRFSEPHA143 RFYAAQIVLT153 FEYLHSLDLI163 YRDLKPENLL 173 IDEQGYIQVT183 DFGFAKRVKG193 RTWLCGTPEY204 LAPEIILSKG214 YNKAVDWWAL 224 GVLIYEMAAG234 YPPFFADQPI244 QIYEKIVSGK254 VRFPSHFSSD264 LKDLLRNLLQ 274 VDLTKRFGNL284 KNGVNDIKNH294 KWFATTDWIA304 IYQRKVEAPF314 IPKFKGPGDT 324 SNFDDYEEEE334 IRVINEKCGK345 EFTEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .796 or .7962 or .7963 or :3796;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:70 or .A:72 or .A:73 or .A:74 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:166 or .A:168 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU49
3.675
GLY50
2.971
THR51
2.913
GLY52
3.477
SER53
4.802
PHE54
4.131
GLY55
3.407
ARG56
3.561
VAL57
3.931
ALA70
3.307
LYS72
3.714
ILE73
3.279
LEU74
2.627
VAL104
3.660
|
|||||
| Ligand Name: (3r)-1-(5-Methyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Human cyclic AMP-dependent protein kinase PKA inhibitor complex | PDB:3MVJ | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [23] |
| PDB Sequence |
VKEFLAKAKE
24 DFLKKWESPA34 QNTAHLDQFE44 RIKTLGTGSF54 GRVMLVKHKE64 TGNHYAMKIL 74 DKQKVVKLKQ84 IEHTLNEKRI94 LQAVNFPFLV104 KLEFSFKDNS114 NLYMVMEYVP 124 GGEMFSHLRR134 IGRFSEPHAR144 FYAAQIVLTF154 EYLHSLDLIY164 RDLKPENLLI 174 DQQGYIQVTD184 FGFAKRVKGR194 TWLCGTPEYL205 APEIILSKGY215 NKAVDWWALG 225 VLIYEMAAGY235 PPFFADQPIQ245 IYEKIVSGKV255 RFPSHFSSDL265 KDLLRNLLQV 275 DLTKRFGNLK285 NGVNDIKNHK295 WFATTDWIAI305 YQRKVEAPFI315 PKFKGPGDTS 325 NFDDYEEEEI335 RVINEKCGKE346 FSEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XFE or .XFE2 or .XFE3 or :3XFE;style chemicals stick;color identity;select .A:49 or .A:50 or .A:57 or .A:70 or .A:104 or .A:120 or .A:121 or .A:122 or .A:123 or .A:127 or .A:170 or .A:171 or .A:173 or .A:183 or .A:184 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into mis-regulation of protein kinase A in human tumors. Proc Natl Acad Sci U S A. 2015 Feb 3;112(5):1374-9. | ||||
| REF 2 | Inhibitor induced structural effects involving Phe327 in AGC kinases | ||||
| REF 3 | Mutants of protein kinase A that mimic the ATP-binding site of Aurora kinase. Biochem J. 2011 Nov 15;440(1):85-93. | ||||
| REF 4 | Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions. Bioconjug Chem. 2016 Aug 17;27(8):1900-10. | ||||
| REF 5 | Anomalous dispersion analysis of inhibitor flexibility: a case study of the kinase inhibitor H-89. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Aug 1;68(Pt 8):873-7. | ||||
| REF 6 | fragment based drug design on PKA | ||||
| REF 7 | fragment based drug design on PKA | ||||
| REF 8 | Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) | ||||
| REF 9 | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Chemistry. 2016 Jan 4;22(1):211-21. | ||||
| REF 10 | fragment based drug design on PKA | ||||
| REF 11 | PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor | ||||
| REF 12 | PKA based studies of ligand interactions with a methionine gatekeeper. | ||||
| REF 13 | PKA based studies of ligand interactions with a methionine gatekeeper. | ||||
| REF 14 | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1559-64. | ||||
| REF 15 | Fragment based drug design on human PKA | ||||
| REF 16 | Fragment based drug design on PKA | ||||
| REF 17 | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J Mol Biol. 2010 Oct 15;403(1):66-77. | ||||
| REF 18 | Fragment based drug design on PKA | ||||
| REF 19 | Novel protein kinase cAMP-Activated Catalytic Subunit Alpha (PRKACA) inhibitor shows anti-tumor activity in a fibrolamellar hepatocellular carcinoma model. Biochem Biophys Res Commun. 2022 Sep 17;621:157-161. | ||||
| REF 20 | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors. Bioorg Med Chem Lett. 2018 Aug 15;28(15):2622-2626. | ||||
| REF 21 | Structural basis for selective inhibition of human PKG IAlpha by the balanol-like compound N46. J Biol Chem. 2018 Jul 13;293(28):10985-10992. | ||||
| REF 22 | Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4163-8. | ||||
| REF 23 | Design of selective, ATP-competitive inhibitors of Akt. J Med Chem. 2010 Jun 24;53(12):4615-22. | ||||
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