Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92557 | Target Info | |||
| Target Name | Branched-chain-amino-acid transaminase 1 (BCAT1) | ||||
| Synonyms | Protein ECA39; ECA39; Branched-chain-amino-acid aminotransferase, cytosolic; BCT1; BCAT(c) | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | BCAT1 | ||||
| Biochemical Class | Transaminase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Pyridoxal phosphate | Ligand Info | |||
| Canonical SMILES | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | ||||
| InChI | 1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) | ||||
| InChIKey | NGVDGCNFYWLIFO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1051 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2COI Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with gabapentin | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFNPVSLWAN207 PKYVRAWKGG217 TGDCKMGGNY227 GSSLFAQCEA 237 VDNGCQQVLW247 LYGEDHQITE257 VGTMNLFLYW267 INEDGEEELA277 TPPLDGIILP 287 GVTRRCILDL297 AHQWGEFKVS307 ERYLTMDDLT317 TALEGNRVRE327 MFGSGTACVV 337 CPVSDILYKG347 ETIHIPTMEN357 GPKLASRILS367 KLTDIQYGRE377 ERDWTIVL |
|||||
|
|
||||||
| PDB ID: 2COG Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with 4-methylvalerate | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFNPVSLWAN207 PKYVRAWKGG217 TGDCKMGGNY227 GSSLFAQCEA 237 VDNGCQQVLW247 LYGEDHQITE257 VGTMNLFLYW267 INEDGEEELA277 TPPLDGIILP 287 GVTRRCILDL297 AHQWGEFKVS307 ERYLTMDDLT317 TALEGNRVRE327 MFGSGTACVV 337 CPVSDILYKG347 ETIHIPTMEN357 GPKLASRILS367 KLTDIQYGRE377 ERDWTIVL |
|||||
|
|
PHE95
4.715
GLY97
4.547
ASN116
4.854
ARG119
2.715
ARG212
3.614
LYS222
1.377
TYR227
2.465
GLU257
2.536
GLY259
4.587
THR260
3.163
MET261
3.817
|
|||||
| PDB ID: 2COJ Crystal structure of reduced human cytosolic branched-chain aminotransferase complexed with gabapentin | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFFNPVSLWA206 NPKYVRAWKG216 GTGDCKMGGN226 YGSSLFAQCE 236 AVDNGCQQVL246 WLYGEDHQIT256 EVGTMNLFLY266 WINEDGEEEL276 ATPPLDGIIL 286 PGVTRRCILD296 LAHQWGEFKV306 SERYLTMDDL316 TTALEGNRVR326 EMFGSGTACV 336 VCPVSDILYK346 GETIHIPTME356 NGPKLASRIL366 SKLTDIQYGR376 EERDWTIVL |
|||||
|
|
||||||
| PDB ID: 7NWA CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSSGTFNP201 VSLWANPKYV211 RAWKGGTGDC221 KMGGNYGSSL 231 FAQCEAVDNG241 CQQVLWLYGE251 DHQITEVGTM261 NLFLYWINED271 GEEELATPPL 281 DGIILPGVTR291 RCILDLAHQW301 GEFKVSERYL311 TMDDLTTALE321 GNRVREMFGS 331 GTACVVCPVS341 DILYKGETIH351 IPTMENGPKL361 ASRILSKLTD371 IQYGREERDW 381 TIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:95 or .A:97 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NY9 CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 38 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTFKAKDLIV
32 TPATILKEKP42 DPNNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFSSGTFNPV202 SLWANPKYVR212 AWKGGTGDCK222 MGGNYGSSLF 232 AQCEAVDNGC242 QQVLWLYGED252 HQITEVGTMN262 LFLYWINEDG272 EEELATPPLD 282 GIILPGVTRR292 CILDLAHQWG302 EFKVSERYLT312 MDDLTTALEG322 NRVREMFGSG 332 TACVVCPVSD342 ILYKGETIHI352 PTMENGPKLA362 SRILSKLTDI372 QYGREERDWT 382 IVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:95 or .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE95
4.900
GLY97
4.667
ASN116
4.848
ARG119
2.819
ARG212
3.427
LYS222
1.292
TYR227
2.373
GLU257
2.472
GLY259
4.742
THR260
3.202
MET261
3.703
|
|||||
| PDB ID: 7NXN CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 21(5-F) | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSFNPVSL204 WANPKYVRAW214 KGGTGDCKMG224 GNYGSSLFAQ 234 CEAVDNGCQQ244 VLWLYGEDHQ254 ITEVGTMNLF264 LYWINEDGEE274 ELATPPLDGI 284 ILPGVTRRCI294 LDLAHQWGEF304 KVSERYLTMD314 DLTTALEGNR324 VREMFGSGTA 334 CVVCPVSDIL344 YKGETIHIPT354 MENGPKLASR364 ILSKLTDIQY374 GREERDWTIV 384 LS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY97
4.668
ASN116
4.860
ARG119
2.863
ARG212
3.414
LYS222
1.282
TYR227
2.311
GLU257
2.583
GLY259
4.301
THR260
3.133
MET261
3.670
|
|||||
| PDB ID: 7NXO CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 24(5-F) | ||||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTFKAKDLIV
32 TPATILKEKP42 DPNNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFSFNPVSLW205 ANPKYVRAWK215 GGTGDCKMGG225 NYGSSLFAQC 235 EAVDNGCQQV245 LWLYGEDHQI255 TEVGTMNLFL265 YWINEDGEEE275 LATPPLDGII 285 LPGVTRRCIL295 DLAHQWGEFK305 VSERYLTMDD315 LTTALEGNRV325 REMFGSGTAC 335 VVCPVSDILY345 KGETIHIPTM355 ENGPKLASRI365 LSKLTDIQYG375 REERDWTIVL 385 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NYA CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR BAY-069 (COMPOUND 36) | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTFKAKDLIV
32 TPATILKEKP42 DPNNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFSSGTFNPV202 SLWANPKYVR212 AWKGGTGDCK222 MGGNYGSSLF 232 AQCEAVDNGC242 QQVLWLYGED252 HQITEVGTMN262 LFLYWINEDG272 EEELATPPLD 282 GIILPGVTRR292 CILDLAHQWG302 EFKVSERYLT312 MDDLTTALEG322 NRVREMFGSG 332 TACVVCPVSD342 ILYKGETIHI352 PTMENGPKLA362 SRILSKLTDI372 QYGREERDWT 382 IVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:95 or .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE95
4.988
GLY97
4.945
ASN116
4.682
ARG119
2.843
ARG212
3.457
LYS222
1.307
TYR227
2.004
GLU257
2.425
GLY259
4.644
THR260
2.399
MET261
3.611
|
|||||
| PDB ID: 7NWM CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 12 | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSSGTFNP201 VSLWANPKYV211 RAWKGGTGDC221 KMGGNYGSSL 231 FAQCEAVDNG241 CQQVLWLYGE251 DHQITEVGTM261 NLFLYWINED271 GEEELATPPL 281 DGIILPGVTR291 RCILDLAHQW301 GEFKVSERYL311 TMDDLTTALE321 GNRVREMFGS 331 GTACVVCPVS341 DILYKGETIH351 IPTMENGPKL361 ASRILSKLTD371 IQYGREERDW 381 TIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY97
4.751
ASN116
4.652
ARG119
2.634
ARG212
3.312
LYS222
1.279
TYR227
2.146
GLU257
2.915
GLY259
4.573
THR260
2.922
MET261
3.636
|
|||||
| PDB ID: 7NTR CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SUBSTRATE MIMIC 3-PHENYLPROPIONATE | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSFNPVSL204 WANPKYVRAW214 KGGTGDCKMG224 GNYGSSLFAQ 234 CEAVDNGCQQ244 VLWLYGEDHQ254 ITEVGTMNLF264 LYWINEDGEE274 ELATPPLDGI 284 ILPGVTRRCI294 LDLAHQWGEF304 KVSERYLTMD314 DLTTALEGNR324 VREMFGSGTA 334 CVVCPVSDIL344 YKGETIHIPT354 MENGPKLASR364 ILSKLTDIQY374 GREERDWTIV 384 LS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:95 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE95
4.931
ASN116
4.817
ARG119
2.610
ARG212
3.383
LYS222
1.283
TYR227
2.012
GLU257
2.673
GLY259
4.748
THR260
2.671
MET261
3.612
|
|||||
| PDB ID: 7NY2 CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 35 | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTFKAKDLIV
32 TPATILKEKP42 DPNNLVFGTV52 FTDHMLTVEW62 SSEFGWEKPH72 IKPLQNLSLH 82 PGSSALHYAV92 ELFEGLKAFR102 GVDNKIRLFQ112 PNLNMDRMYR122 SAVRATLPVF 132 DKEELLECIQ142 QLVKLDQEWV152 PYSTSASLYI162 RPTFIGTEPS172 LGVKKPTKAL 182 LFVLLSPVGP192 YFSSGTFNPV202 SLWANPKYVR212 AWKGGTGDCK222 MGGNYGSSLF 232 AQCEAVDNGC242 QQVLWLYGED252 HQITEVGTMN262 LFLYWINEDG272 EEELATPPLD 282 GIILPGVTRR292 CILDLAHQWG302 EFKVSERYLT312 MDDLTTALEG322 NRVREMFGSG 332 TACVVCPVSD342 ILYKGETIHI352 PTMENGPKLA362 SRILSKLTDI372 QYGREERDWT 382 IVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY97
4.862
ASN116
4.833
ARG119
3.003
ARG212
3.619
LYS222
1.289
TYR227
2.526
GLU257
2.746
GLY259
4.674
THR260
3.180
MET261
3.790
|
|||||
| PDB ID: 7NWC CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2 | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSSGTFNP201 VSLWANPKYV211 RAWKGGTGDC221 KMGGNYGSSL 231 FAQCEAVDNG241 CQQVLWLYGE251 DHQITEVGTM261 NLFLYWINED271 GEEELATPPL 281 DGIILPGVTR291 RCILDLAHQW301 GEFKVSERYL311 TMDDLTTALE321 GNRVREMFGS 331 GTACVVCPVS341 DILYKGETIH351 IPTMENGPKL361 ASRILSKLTD371 IQYGREERDW 381 TIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:95 or .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NWE CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 10 | ||||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSSGTFNP201 VSLWANPKYV211 RAWKGGTGDC221 KMGGNYGSSL 231 FAQCEAVDNG241 CQQVLWLYGE251 DHQITEVGTM261 NLFLYWINED271 GEEELATPPL 281 DGIILPGVTR291 RCILDLAHQW301 GEFKVSERYL311 TMDDLTTALE321 GNRVREMFGS 331 GTACVVCPVS341 DILYKGETIH351 IPTMENGPKL361 ASRILSKLTD371 IQYGREERDW 381 TIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY97
4.368
ASN116
4.557
ARG119
2.779
ARG212
3.498
LYS222
1.269
TYR227
2.314
GLU257
2.786
GLY259
4.749
THR260
3.163
MET261
3.703
|
|||||
| PDB ID: 7NWB CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGTFKAKDLI
31 VTPATILKEK41 PDPNNLVFGT51 VFTDHMLTVE61 WSSEFGWEKP71 HIKPLQNLSL 81 HPGSSALHYA91 VELFEGLKAF101 RGVDNKIRLF111 QPNLNMDRMY121 RSAVRATLPV 131 FDKEELLECI141 QQLVKLDQEW151 VPYSTSASLY161 IRPTFIGTEP171 SLGVKKPTKA 181 LLFVLLSPVG191 PYFSSGTFNP201 VSLWANPKYV211 RAWKGGTGDC221 KMGGNYGSSL 231 FAQCEAVDNG241 CQQVLWLYGE251 DHQITEVGTM261 NLFLYWINED271 GEEELATPPL 281 DGIILPGVTR291 RCILDLAHQW301 GEFKVSERYL311 TMDDLTTALE321 GNRVREMFGS 331 GTACVVCPVS341 DILYKGETIH351 IPTMENGPKL361 ASRILSKLTD371 IQYGREERDW 381 TIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:97 or .A:116 or .A:119 or .A:212 or .A:222 or .A:227 or .A:257 or .A:259 or .A:260 or .A:261 or .A:262 or .A:286 or .A:288 or .A:289 or .A:290 or .A:291 or .A:331 or .A:332 or .A:333 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY97
4.823
ASN116
4.926
ARG119
2.871
ARG212
3.370
LYS222
1.278
TYR227
2.409
GLU257
2.489
GLY259
4.529
THR260
3.339
MET261
3.855
|
|||||
| PDB ID: 2ABJ Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate. | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
VVGTFKAKDL
28 IVTPATILKE38 KPDPNNLVFG48 TVFTDHMLTV58 EWSSEFGWEK68 PHIKPLQNLS 78 LHPGSSALHY88 AVELFEGLKA98 FRGVDNKIRL108 FQPNLNMDRM118 YRSAVRATLP 128 VFDKEELLEC138 IQQLVKLDQE148 WVPYSTSASL158 YIRPAFIGTE168 PSLGVKKPTK 178 ALLFVLLSPV188 GPYFSSGTFN198 PVSLWANPKY208 VRAWKGGTGD218 CKMGGNYGSS 228 LFAQCEDVDN238 GCQQVLWLYG248 RDHQITEVGT258 MNLFLYWINE268 DGEEELATPP 278 LDGIILPGVT288 RRCILDLAHQ298 WGEFKVSERY308 LTMDDLTTAL318 EGNRVREMFS 328 SGTACVVCPV338 SDILYKGETI348 HIPTMENGPK358 LASRILSKLT368 DIQYGREESD 378 WTIVLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLP or .PLP2 or .PLP3 or :3PLP;style chemicals stick;color identity;select .A:93 or .A:95 or .A:114 or .A:117 or .A:210 or .A:220 or .A:225 or .A:255 or .A:257 or .A:258 or .A:259 or .A:260 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:329 or .A:330 or .A:331; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE93
4.929
GLY95
4.696
ASN114
4.963
ARG117
2.790
ARG210
3.448
LYS220
2.045
TYR225
2.485
GLU255
2.320
GLY257
4.458
THR258
3.348
MET259
3.775
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin. J Biol Chem. 2005 Nov 4;280(44):37246-56. | ||||
| REF 2 | BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe. J Med Chem. 2022 Nov 10;65(21):14366-14390. | ||||
| REF 3 | The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases. Bioorg Med Chem Lett. 2006 May 1;16(9):2337-40. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.