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 | Gabapentin | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)(CC(=O)O)CN | ||||
| InChI | 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) | ||||
| InChIKey | UGJMXCAKCUNAIE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3446 | ||||
| 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 |
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| 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 |
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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. | ||||
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