Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T85309 | Target Info | |||
| Target Name | Cystathionine beta-synthase (CBS) | ||||
| Synonyms | Serine sulfhydrase; Beta-thionase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CBS | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ademetionine | Ligand Info | |||
| Canonical SMILES | C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O | ||||
| InChI | 1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 | ||||
| InChIKey | MEFKEPWMEQBLKI-AIRLBKTGSA-N | ||||
| PubChem Compound ID | 34755 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4PCU Crystal structure of delta516-525 E201S human cystathionine beta-synthase with AdoMet | ||||||
| Method | X-ray diffraction | Resolution | 3.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
WIRPDAPSRC
52 TWQLGRPASE62 SPHHHTAPAK72 SPKILPDILK82 KIGDTPMVRI92 NKIGKKFGLK 102 CELLAKCEFF112 NAGGSVKDRI122 SLRMIEDAER132 DGTLKPGDTI142 IEPTSGNTGI 152 GLALAAAVRG162 YRCIIVMPEK172 MSSEKVDVLR182 ALGAEIVRTP192 ARFDSPSSHV 204 GVAWRLKNEI214 PNSHILDQYR224 NASNPLAHYD234 TTADEILQQC244 DGKLDMLVAS 254 VGTGGTITGI264 ARKLKEKCPG274 CRIIGVDPEG284 SILAEPEELN294 QTEQTTYEVE 304 GIGYDFIPTV314 LDRTVVDKWF324 KSNDEEAFTF334 ARMLIAQEGL344 LCGGSAGSTV 354 AVAVKAAQEL364 QEGQRCVVIL374 PDSVRNYMTK384 FLSDRWMLQK394 GFLKEEDLKK 406 PWWWHLRVQE416 LGLSAPLTVL426 PTITCGHTIE436 ILREKGFDQA446 PVVDEAGVIL 456 GMVTLGNMLS466 SLLAGKVQPS476 DQVGKVIYKQ486 FKQIRLTDTL496 GRLSHILEMD 506 HFALVVHEQM529 VFGVVTAIDL539 LNFVAA
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| PDB ID: 4UUU 1.7 A resolution structure of human cystathionine beta-synthase regulatory domain (del 516-525) in complex with SAM | ||||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [2] |
| PDB Sequence |
NLYFQSMKPW
408 WWHLRVQELG418 LSAPLTVLPT428 ITCGHTIEIL438 REKGFDQAPV448 VDEAGVILGM 458 VTLGNMLSSL468 LAGKVQPSDQ478 VGKVIYKQFK488 QIRLTDTLGR498 LSHILEMDHF 508 ALVVHEQQRQ528 MVFGVVTAID538 LLNFVAA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insight into the molecular mechanism of allosteric activation of human cystathionine beta-synthase by S-adenosylmethionine. Proc Natl Acad Sci U S A. 2014 Sep 16;111(37):E3845-52. | ||||
| REF 2 | Inter-domain communication of human cystathionine beta-synthase: structural basis of S-adenosyl-L-methionine activation. J Biol Chem. 2014 Dec 26;289(52):36018-30. | ||||
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