Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Gabapentin | Ligand Info | |||||
| Structure Description | Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with gabapentin | PDB:2COI | ||||
| 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 |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Pyridoxal phosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A | PDB:7NWA | ||||
| 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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Methylpentanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with 4-methylvalerate | PDB:2COG | ||||
| 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 |
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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 .4MV or .4MV2 or .4MV3 or :34MV;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:260 or .A:261 or .A:332 or .A:333 or .A:334 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[2,6-dioxo-4-(trifluoromethyl)-5H-pyrimidin-1-yl]-N-methyl-2-pyridin-2-ylimidazo[1,2-a]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 38 | PDB:7NY9 | ||||
| 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
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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 .UV5 or .UV52 or .UV53 or :3UV5;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:222 or .A:234 or .A:237 or .A:238 or .A:243 or .A:244 or .A:245 or .A:259 or .A:260 or .A:261 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 21(5-F) | PDB:7NXN | ||||
| 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
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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 .UU2 or .UU22 or .UU23 or :3UU2;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:234 or .A:238 or .A:242 or .A:243 or .A:244 or .A:260 or .A:261 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 24(5-F) | PDB:7NXO | ||||
| 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
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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 .UU8 or .UU82 or .UU83 or :3UU8;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:194 or .A:195 or .A:222 or .A:227 or .A:234 or .A:238 or .A:242 or .A:243 or .A:244 or .A:260 or .A:261 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[4-chloro-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5H-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR BAY-069 (COMPOUND 36) | PDB:7NYA | ||||
| 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
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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 .UUZ or .UUZ2 or .UUZ3 or :3UUZ;style chemicals stick;color identity;select .A:49 or .A:95 or .A:99 or .A:161 or .A:163 or .A:190 or .A:193 or .A:222 or .A:227 or .A:234 or .A:243 or .A:244 or .A:260 or .A:333 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 12 | PDB:7NWM | ||||
| 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
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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 .UTN or .UTN2 or .UTN3 or :3UTN;style chemicals stick;color identity;select .A:49 or .A:95 or .A:99 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:234 or .A:243 or .A:244 or .A:260 or .A:261 or .A:333 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Phenylpropionic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SUBSTRATE MIMIC 3-PHENYLPROPIONATE | PDB:7NTR | ||||
| 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
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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 .HCI or .HCI2 or .HCI3 or :3HCI;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:222 or .A:227 or .A:260 or .A:261 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 35 | PDB:7NY2 | ||||
| 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
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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 .UUQ or .UUQ2 or .UUQ3 or :3UUQ;style chemicals stick;color identity;select .A:49 or .A:95 or .A:99 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:234 or .A:243 or .A:244 or .A:260 or .A:333 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2 | PDB:7NWC | ||||
| 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
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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 .UTQ or .UTQ2 or .UTQ3 or :3UTQ;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:194 or .A:222 or .A:234 or .A:243 or .A:244 or .A:260 or .A:261 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 10 | PDB:7NWE | ||||
| 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
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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 .UTE or .UTE2 or .UTE3 or :3UTE;style chemicals stick;color identity;select .A:49 or .A:95 or .A:99 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:234 or .A:243 or .A:244 or .A:260 or .A:261 or .A:333 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 1 | PDB:7NWB | ||||
| 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
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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 .UTK or .UTK2 or .UTK3 or :3UTK;style chemicals stick;color identity;select .A:49 or .A:95 or .A:99 or .A:161 or .A:163 or .A:193 or .A:222 or .A:227 or .A:234 or .A:243 or .A:244 or .A:260 or .A:261 or .A:333 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N'-(5-Chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide | Ligand Info | |||||
| Structure Description | Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate. | PDB:2ABJ | ||||
| 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
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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 .CBC or .CBC2 or .CBC3 or :3CBC;style chemicals stick;color identity;select .A:47 or .A:93 or .A:159 or .A:161 or .A:191 or .A:200 or .A:220 or .A:225 or .A:241 or .A:242 or .A:258 or .A:259 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:336; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A | PDB:7NWA | ||||
| 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
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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 .UTT or .UTT2 or .UTT3 or :3UTT;style chemicals stick;color identity;select .A:49 or .A:95 or .A:161 or .A:163 or .A:193 or .A:194 or .A:202 or .A:204 or .A:222 or .A:227 or .A:244 or .A:258 or .A:259 or .A:260 or .A:261 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:338 or .A:339 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE49
3.928
PHE95
3.926
TYR161
3.606
ARG163
3.623
TYR193
3.401
PHE194
3.212
VAL202
3.461
LEU204
4.429
LYS222
4.530
TYR227
4.542
GLN244
3.363
VAL258
3.308
GLY259
3.438
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| 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. | ||||
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