Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T97008 | Target Info | |||
| Target Name | S-adenosylmethionine synthase type-2 (MAT2A) | ||||
| Synonyms | Methionine adenosyltransferase II; Methionine adenosyltransferase 2; MAT-II; MAT 2; AdoMet synthase 2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAT2A | ||||
| Biochemical Class | AdoMet synthase family | ||||
| 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: 5A1I The structure of Human MAT2A in complex with SAM, Adenosine, Methionine and PPNP. | ||||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [1] |
| PDB Sequence |
EGTFLFTSES
24 VGEGHPDKIC34 DQISDAVLDA44 HLQQDPDAKV54 ACETVAKTGM64 ILLAGEITSR 74 AAVDYQKVVR84 EAVKHIGYDD94 SSKGFDYKTC104 NVLVALEQQS114 PDIAQGVHLD 124 RNEEDIGAGD134 QGLMFGYATD144 ETEECMPLTI154 VLAHKLNAKL164 AELRRNGTLP 174 WLRPDSKTQV184 TVQYMQDRGA194 VLPIRVHTIV204 ISVQHDEEVC214 LDEMRDALKE 224 KVIKAVVPAK234 YLDEDTIYHL244 QPSGRFVIGG254 PQGDAGLTGR264 KIIVDTYGGW 274 GAHGGGAFSG284 KDYTKVDRSA294 AYAARWVAKS304 LVKGGLCRRV314 LVQVSYAIGV 324 SHPLSISIFH334 YGTSQKSERE344 LLEIVKKNFD354 LRPGVIVRDL364 DLKKPIYQRT 374 AAYGHFGRDS384 FPWEVPKKLK394 Y
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| PDB ID: 6G6R Human Methionine Adenosyltransferase II with SAMe and PPNP | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [2] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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| PDB ID: 4NDN Structural insights of MAT enzymes: MATa2b complexed with SAM and PPNP | ||||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [3] |
| PDB Sequence |
EGTFLFTSES
24 VGEGHPDKIC34 DQISDAVLDA44 HLQQDPDAKV54 ACETVAKTGM64 ILLAGEITSR 74 AAVDYQKVVR84 EAVKHIGYDD94 SSKGFDYKTC104 NVLVALEQQS114 PQGLMFGYAT 143 DETEECMPLT153 IVLAHKLNAK163 LAELRRNGTL173 PWLRPDSKTQ183 VTVQYMQDRG 193 AVLPIRVHTI203 VISVQHDEEV213 CLDEMRDALK223 EKVIKAVVPA233 KYLDEDTIYH 243 LQPSGRFVIG253 GPQGDAGLTG263 RKIIVDTYGG273 WGAHGGGAFS283 GKDYTKVDRS 293 AAYAARWVAK303 SLVKGGLCRR313 VLVQVSYAIG323 VSHPLSISIF333 HYGTSQKSER 343 ELLEIVKKNF353 DLRPGVIVRD363 LDLKKPIYQR373 TAAYGHFGRD383 SFPWEVPKKL 393 KY
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| PDB ID: 6FCB Human Methionine Adenosyltransferase II mutant (P115G) | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSG115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7RWG Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | ||||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [4] |
| PDB Sequence |
FIEEGTFLFT
21 SESVGEGHPD31 KICDQISDAV41 LDAHLQQDPD51 AKVACETVAK61 TGMILLAGEI 71 TSRAAVDYQK81 VVREAVKHIG91 YDDSSKGFDY101 KTCNVLVALE111 QQSPDIAQGV 121 HLDRNEEDIG131 AGDQGLMFGY141 ATDETEECMP151 LTIVLAHKLN161 AKLAELRRNG 171 TLPWLRPDSK181 TQVTVQYMQD191 RGAVLPIRVH201 TIVISVQHDE211 EVCLDEMRDA 221 LKEKVIKAVV231 PAKYLDEDTI241 YHLQPSGRFV251 IGGPQGDAGL261 TGRKIIVDTY 271 GGWGAHGGGA281 FSGKDYTKVD291 RSAAYAARWV301 AKSLVKGGLC311 RRVLVQVSYA 321 IGVSHPLSIS331 IFHYGTSQKS341 ERELLEIVKK351 NFDLRPGVIV361 RDLDLKKPIY 371 QRTAAYGHFG381 RDSFPWEVPK391 KLKY
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:245 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7KCF Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
EEGTFLFTSE
23 SVGEGHPDKI33 CDQISDAVLD43 AHLQQDPDAK53 VACETVAKTG63 MILLAGEITS 73 RAAVDYQKVV83 REAVKHIGYD93 DSSKGFDYKT103 CNVLVALEQQ113 SPDIAQGVHL 123 DRNEEDIGAG133 DQGLMFGYAT143 DETEECMPLT153 IVLAHKLNAK163 LAELRRNGTL 173 PWLRPDSKTQ183 VTVQYMQDRG193 AVLPIRVHTI203 VISVQHDEEV213 CLDEMRDALK 223 EKVIKAVVPA233 KYLDEDTIYH243 LQPSGRFVIG253 GPQGDAGLTG263 RKIIVDTYGG 273 WGAHGGGAFS283 GKDYTKVDRS293 AAYAARWVAK303 SLVKGGLCRR313 VLVQVSYAIG 323 VSHPLSISIF333 HYGTSQKSER343 ELLEIVKKNF353 DLRPGVIVRD363 LDLKKPIYQR 373 TAAYGHFGRD383 SFPWEVPKKL393 KY
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7KCE Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2 | ||||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [5] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7RW7 Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [4] |
| PDB Sequence |
IEEGTFLFTS
22 ESVGEGHPDK32 ICDQISDAVL42 DAHLQQDPDA52 KVACETVAKT62 GMILLAGEIT 72 SRAAVDYQKV82 VREAVKHIGY92 DDSSKGFDYK102 TCNVLVALEQ112 QSPDIAQGVH 122 LDRNEEDIGA132 GDQGLMFGYA142 TDETEECMPL152 TIVLAHKLNA162 KLAELRRNGT 172 LPWLRPDSKT182 QVTVQYMQDR192 GAVLPIRVHT202 IVISVQHDEE212 VCLDEMRDAL 222 KEKVIKAVVP232 AKYLDEDTIY242 HLQPSGRFVI252 GGPQGDAGLT262 GRKIIVDTYG 272 GWGAHGGGAF282 SGKDYTKVDR292 SAAYAARWVA302 KSLVKGGLCR312 RVLVQVSYAI 322 GVSHPLSISI332 FHYGTSQKSE342 RELLEIVKKN352 FDLRPGVIVR362 DLDLKKPIYQ 372 RTAAYGHFGR382 DSFPWEVPKK392 LKY
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2P02 Crystal structure of the alpha subunit of human S-adenosylmethionine synthetase 2 | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [6] |
| PDB Sequence |
GTFLFTSESV
47 GEGHPDKICD57 QISDAVLDAH67 LQQDPDAKVA77 CETVAKTGMI87 LLAGEITSRA 97 AVDYQKVVRE107 AVKHIGYDDS117 SKGFDYKTCN127 VLVALEQQSP137 DIAQGVHLDR 147 NEEDIGAGDQ157 GLMFGYATDE167 TEECMPLTIV177 LAHKLNAKLA187 ELRRNGTLPW 197 LRPDSKTQVT207 VQYMQDRGAV217 LPIRVHTIVI227 SVQHDEEVCL237 DEMRDALKEK 247 VIKAVVPAKY257 LDEDTIYHLQ267 PSGRFVIGGP277 QGDAGLTGRK287 IIVDTYGGWG 297 AHGGGAFSGK307 DYTKVDRSAA317 YAARWVAKSL327 VKGGLCRRVL337 VQVSYAIGVS 347 HPLSISIFHY357 GTSQKSEREL367 LEIVKKNFDL377 RPGVIVRDLD387 LKKPIYQRTA 397 AYGHFGRDSF407 PWEVPKKLKY417
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:51 or .A:52 or .A:201 or .A:202 or .A:203 or .A:228 or .A:269 or .A:271 or .A:272 or .A:274 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7KDA Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | ||||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [5] |
| PDB Sequence |
EGTFLFTSES
24 VGEGHPDKIC34 DQISDAVLDA44 HLQQDPDAKV54 ACETVAKTGM64 ILLAGEITSR 74 AAVDYQKVVR84 EAVKHIGYDD94 SSKGFDYKTC104 NVLVALEQQS114 PDIAQGVHLD 124 RNEEDIGAGD134 QGLMFGYATD144 ETEECMPLTI154 VLAHKLNAKL164 AELRRNGTLP 174 WLRPDSKTQV184 TVQYMQDRGA194 VLPIRVHTIV204 ISVQHDEEVC214 LDEMRDALKE 224 KVIKAVVPAK234 YLDEDTIYHL244 QPSGRFVIGG254 PQGDAGLTGR264 KIIVDTYGGW 274 GAHGGGAFSG284 KDYTKVDRSA294 AYAARWVAKS304 LVKGGLCRRV314 LVQVSYAIGV 324 SHPLSISIFH334 YGTSQKSERE344 LLEIVKKNFD354 LRPGVIVRDL364 DLKKPIYQRT 374 AAYGHFGRDS384 FPWEVPKKLK394 Y
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7KDB Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | ||||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [5] |
| PDB Sequence |
EGTFLFTSES
24 VGEGHPDKIC34 DQISDAVLDA44 HLQQDPDAKV54 ACETVAKTGM64 ILLAGEITSR 74 AAVDYQKVVR84 EAVKHIGYDD94 SSKGFDYKTC104 NVLVALEQQS114 PDIAQGVHLD 124 RNEEDIGAGD134 QGLMFGYATD144 ETEECMPLTI154 VLAHKLNAKL164 AELRRNGTLP 174 WLRPDSKTQV184 TVQYMQDRGA194 VLPIRVHTIV204 ISVQHDEEVC214 LDEMRDALKE 224 KVIKAVVPAK234 YLDEDTIYHL244 QPSGRFVIGG254 PQGDAGLTGR264 KIIVDTYGGW 274 GAHGGGAFSG284 KDYTKVDRSA294 AYAARWVAKS304 LVKGGLCRRV314 LVQVSYAIGV 324 SHPLSISIFH334 YGTSQKSERE344 LLEIVKKNFD354 LRPGVIVRDL364 DLKKPIYQRT 374 AAYGHFGRDS384 FPWEVPKKLK394 Y
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7KCC Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | ||||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [5] |
| PDB Sequence |
EEGTFLFTSE
23 SVGEGHPDKI33 CDQISDAVLD43 AHLQQDPDAK53 VACETVAKTG63 MILLAGEITS 73 RAAVDYQKVV83 REAVKHIGYD93 DSSKGFDYKT103 CNVLVALEQQ113 SPDIAQGVHL 123 DRNEEDIGAG133 DQGLMFGYAT143 DETEECMPLT153 IVLAHKLNAK163 LAELRRNGTL 173 PWLRPDSKTQ183 VTVQYMQDRG193 AVLPIRVHTI203 VISVQHDEEV213 CLDEMRDALK 223 EKVIKAVVPA233 KYLDEDTIYH243 LQPSGRFVIG253 GPQGDAGLTG263 RKIIVDTYGG 273 WGAHGGGAFS283 GKDYTKVDRS293 AAYAARWVAK303 SLVKGGLCRR313 VLVQVSYAIG 323 VSHPLSISIF333 HYGTSQKSER343 ELLEIVKKNF353 DLRPGVIVRD363 LDLKKPIYQR 373 TAAYGHFGRD383 SFPWEVPKKL393 KY
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:179 or .A:180 or .A:181 or .A:206 or .A:246 or .A:247 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4KTT Structural insights of MAT enzymes: MATa2b complexed with SAM | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [3] |
| PDB Sequence |
EGTFLFTSES
24 VGEGHPDKIC34 DQISDAVLDA44 HLQQDPDAKV54 ACETVAKTGM64 ILLAGEITSR 74 AAVDYQKVVR84 EAVKHIGYDD94 SSKGFDYKTC104 NVLVALEQQS114 PQGLMFGYAT 143 DETEECMPLT153 IVLAHKLNAK163 LAELRRNGTL173 PWLRPDSKTQ183 VTVQYMQDRG 193 AVLPIRVHTI203 VISVQHDEEV213 CLDEMRDALK223 EKVIKAVVPA233 KYLDEDTIYH 243 LQPSGRFVIG253 GPQGDAGLTG263 RKIIVDTYGG273 WGAHGGGAFS283 GKDYTKVDRS 293 AAYAARWVAK303 SLVKGGLCRR313 VLVQVSYAIS325 HPLSISIFHY335 GTSQKSEREL 345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA375 AYGHFGRDSF385 PWEVPKKLKY 395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7BHS Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | ||||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7BHT Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | ||||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7BHR Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | ||||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7BHX Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | ||||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7BHU Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7BHW Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7BHV Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | ||||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [7] |
| PDB Sequence |
GTFLFTSESV
25 GEGHPDKICD35 QISDAVLDAH45 LQQDPDAKVA55 CETVAKTGMI65 LLAGEITSRA 75 AVDYQKVVRE85 AVKHIGYDDS95 SKGFDYKTCN105 VLVALEQQSP115 DIAQGVHLDR 125 NEEDIGAGDQ135 GLMFGYATDE145 TEECMPLTIV155 LAHKLNAKLA165 ELRRNGTLPW 175 LRPDSKTQVT185 VQYMQDRGAV195 LPIRVHTIVI205 SVQHDEEVCL215 DEMRDALKEK 225 VIKAVVPAKY235 LDEDTIYHLQ245 PSGRFVIGGP255 QGDAGLTGRK265 IIVDTYGGWG 275 AHGGGAFSGK285 DYTKVDRSAA295 YAARWVAKSL305 VKGGLCRRVL315 VQVSYAIGVS 325 HPLSISIFHY335 GTSQKSEREL345 LEIVKKNFDL355 RPGVIVRDLD365 LKKPIYQRTA 375 AYGHFGRDSF385 PWEVPKKLKY395
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 8AXZ Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with S-adenosylmethionine, adenosin and diphosphono-aminophosphonic acid. | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [8] |
| PDB Sequence |
TFLFTSESVG
26 EGHPDKICDQ36 ISDAVLDAHL46 QQDPDAKVAC56 ETVAKTGMIL66 LAGEITSRAA 76 VDYQKVVREA86 VKHIGYDDSS96 KGFDYKTCNV106 LVALEQQSPD116 IAQGVHLDRN 126 EEDIGAGDQG136 LMFGYATDET146 EECMPLTIVL156 AHKLNAKLAE166 LRRNGTLPWL 176 RPDSKTQVTV186 QYMQDRGAVL196 PIRVHTIVIS206 VQHDEEVCLD216 EMRDALKEKV 226 IKAVVPAKYL236 DEDTIYHLQP246 SGRFVIGGPQ256 GDAGLTGRKI266 IVDTYGGWGA 276 HGGGAFSGKD286 YTKVDRSAAY296 AARWVAKSLV306 KGGLCRRVLV316 QVSYAIGVSH 326 PLSISIFHYG336 TSQKSERELL346 EIVKKNFDLR356 PGVIVRDLDL366 KKPIYQRTAA 376 YGHFGRDSFP386 WEVPKKLKY
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:29 or .A:30 or .A:179 or .A:180 or .A:181 or .A:206 or .A:247 or .A:249 or .A:250 or .A:252 or .A:257 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystallography captures catalytic steps in human methionine adenosyltransferase enzymes. Proc Natl Acad Sci U S A. 2016 Feb 23;113(8):2104-9. | ||||
| REF 2 | Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory beta subunit and quinolone-based compounds. FEBS J. 2019 Jun;286(11):2135-2154. | ||||
| REF 3 | Structure and function study of the complex that synthesizes S-adenosylmethionine. IUCrJ. 2014 Jun 12;1(Pt 4):240-9. | ||||
| REF 4 | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J Med Chem. 2022 Mar 24;65(6):4600-4615. | ||||
| REF 5 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J Med Chem. 2021 Apr 22;64(8):4430-4449. | ||||
| REF 6 | Crystal structure of the alpha subunit of human S-adenosylmethionine synthetase 2 | ||||
| REF 7 | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J Med Chem. 2021 May 27;64(10):6814-6826. | ||||
| REF 8 | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with S-adenosylmethionine, adenosin and diphosphono-aminophosphonic acid. | ||||
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