Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94788 | Target Info | |||
| Target Name | Branched-chain-amino-acid transaminase 2 (BCAT2) | ||||
| Synonyms | Placental protein 18; PP18; ECA39 protein; Branched-chain amino acid aminotransferase; BCAT2; BCAT(m); BCAT | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | BCAT2 | ||||
| Biochemical Class | Transaminase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Pyridoxal phosphate | Ligand Info | |||||
| Structure Description | Single Amino Acid Variant of Human Mitochondrial Branched Chain Amino Acid Aminotransferase 2 | PDB:5MPR | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
GASSSFKAAD
9 LQLEMTQKPH19 KKPGPPLVFG31 KTFTDHMLMV41 EWNDKGWGQP51 RIQPFQNLTL 61 HPASSSLHYS71 LQLFEGMKAF81 KGKDQQVRLF91 RPWLNMDRML101 RSAMRLCLPS 111 FDKLELLECI121 RRLIEVDKDW131 VPDAAGTSLY141 VRPVLIGNEP151 SLGVSQPRRA 161 LLFVILCPVG171 AYFPGGSVTP181 VSLLADPAFI191 RAWVGGVGNY201 KLGGNYGPTV 211 LVQQEALKRG221 CEQVLWLYGP231 DHQLTEVGTM241 NIFVYWTHED251 GVLELVTPPL 261 NGVILPGVVR271 QSLLDMAQTW281 GEFRVVERTI291 TMKQLLRALE301 EGRVREVFGS 311 GTACQVCPVH321 RILYKDRNLH331 IPTMENGPEL341 ILRFQKELKE351 IQYGIRAHEW 361 MFPV
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Gabapentin | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human mitochondrial branched chain aminotransferase (BCATm) complexed with gabapentin | PDB:2A1H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPRRAL 162 LFVILCPVGA172 YFPGGSVTPV182 SLLADPAFIR192 AWVGGVGNYK202 LGGNYGPTVL 212 VQQEALKRGC222 EQVLWLYGPD232 HQLTEVGTMN242 IFVYWTHEDG252 VLELVTPPLN 262 GVILPGVVRQ272 SLLDMAQTWG282 EFRVVERTIT292 MKQLLRALEE302 GRVREVFGSG 312 TACQVCPVHR322 ILYKDRNLHI332 PTMENGPELI342 LRFQKELKEI352 QYGIRAHEWM 362 FPV
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| Ligand Name: Pyridoxamine-5'-Phosphate | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR. | PDB:5I5X | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPLVFGKTFT35 DHMLMVEWND45 KGWGQPRIQP55 FQNLTLHPAS 65 SSLHYSLQLF75 EGMKAFKGKD85 QQVRLFRPWL95 NMDRMLRSAM105 RLCLPSFDKL 115 ELLECIRRLI125 EVDKDWVPDA135 AGTSLYVRPV145 LIGNEPSLGV155 SQPTRALLFV 165 ILCPVGAYFG177 SVTPVSLLAD187 PAFIRAWVGG197 VGNYKLGGNY207 GPTVLVQQEA 217 LKRGCEQVLW227 LYGPDHQLTE237 VGTMNIFVYW247 THEDGVLELV257 TPPLNGVILP 267 GVVRQSLLDM277 AQTWGEFRVV287 ERTITMKQLL297 RALEEGRVRE307 VFGSGTACQV 317 CPVHRILYKD327 RNLHIPTMEN337 GPELILRFQK347 ELKEIQYGIR357 AHEWMFPV |
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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 .PMP or .PMP2 or .PMP3 or :3PMP;style chemicals stick;color identity;select .A:77 or .A:96 or .A:99 or .A:192 or .A:202 or .A:207 or .A:237 or .A:239 or .A:240 or .A:241 or .A:242 or .A:266 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:311 or .A:312 or .A:313; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteinesulfonic Acid | Ligand Info | |||||
| Structure Description | X-ray crystal structure of oxidized human mitochondrial branched chain aminotransferase (hBCATm) | PDB:2HHF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
> Chain A
ASSSFKAADL 10 QLEMTTFTDH37 MLMVEWNDKG47 WGQPRIQPFQ57 NLTLHPASSS67 LHYSLQLFEG 77 MKAFKGKDQQ87 VRLFRPWLNM97 DRMLRSAMRL107 LPSFDKLELL118 ECIRRLIEVD 128 KDWVPDAAGT138 SLVRPVLIGN149 EPSLGVSQPR159 RALLFVILCP169 VGAYFPGGSV 179 TPVSLLADPA189 FIRAWVGGVG199 NYKLGGNYGP209 TVLVQQEALK219 RGCEQVLWLY 229 GPDHQLTEVG239 TMNIFVYWTH249 EDGVLELVTP259 PLNGVILPGV269 VRQSLLDMAQ 279 TWGEFRVVER289 TITMKQLLRA299 LEEGRVREVF309 GSGTACQVCP319 VHRILYKDRN 329 LHIPTMENGP339 ELILRFQKEL349 KEIQYGIRAH359 EWMFPV> Chain B ASSSFKAADL 510 QLEMTQKPHK520 KPGPGEPLVF530 GKTFTDHMLM540 VEWNDKGWGQ550 PRIQPFQNLT 560 LHPASSSLHY570 SLQLFEGMKA580 FKGKDQQVRL590 FRPWLNMDRM600 LRSAMRLLPS 611 FDKLELLECI621 RRLIEVDKDW631 VPDAAGTSLY641 VRPVLIGNEP651 SLGVSQPRRA 661 LLFVILCPVG671 AYFPGGSVTP681 VSLLADPAFI691 RAWVGGVGNY701 KLGGNYGPTV 711 LVQQEALKRG721 CEQVLWLYGP731 DHQLTEVGTM741 NIFVYWTHED751 GVLELVTPPL 761 NGVILPGVVR771 QSLLDMAQTW781 GEFRVVERTI791 TMKQLLRALE801 EGRVREVFGS 811 GTACQVCPVH821 RILYKDRNLH831 IPTMENGPEL841 ILRFQKELKE851 IQYGIRAHEW 861 MFPV
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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 .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:72 or .A:104 or .A:105 or .A:106 or .A:107 or .A:109 or .A:110 or .A:157 or .A:211 or .A:212 or .A:215 or .B:711 or .B:712 or .B:715 or .B:572 or .B:604 or .B:605 or .B:606 or .B:607 or .B:609 or .B:610 or .B:657 or .B:658; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU72[A]
4.931
ALA104[A]
3.368
MET105[A]
3.093
ARG106[A]
4.129
LEU107[A]
1.396
LEU109[A]
1.467
PRO110[A]
4.454
GLN157[A]
2.977
VAL211[A]
3.383
LEU212[A]
3.226
GLN215[A]
3.664
VAL711[B]
3.651
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-Methylleucine | Ligand Info | |||||
| Structure Description | Crystal Structure of Cys315Ala mutant of human mitochondrial branched chain aminotransferase complexed with its substrate mimic, N-methyl leucine. | PDB:2HG8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPRRAL 162 LFVILCPVGA172 VTPVSLLADP188 AFIRAWVGGV198 GNYKLGGNYG208 PTVLVQQEAL 218 KRGCEQVLWL228 YGPDHQLTEV238 GTMNIFVYWT248 HEDGVLELVT258 PPLNGVILPG 268 VVRQSLLDMA278 QTWGEFRVVE288 RTITMKQLLR298 ALEEGRVREV308 FGSGTAAQVC 318 PVHRILYKDR328 NLHIPTMENG338 PELILRFQKE348 LKEIQYGIRA358 HEWMFPV |
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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 .MLE or .MLE2 or .MLE3 or :3MLE;style chemicals stick;color identity;select .A:30 or .A:70 or .A:153 or .A:154 or .A:155 or .A:182 or .A:224 or .A:241 or .A:315 or .A:318; 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-[O-Phosphono-Pyridoxyl]-Isoleucine | Ligand Info | |||||
| Structure Description | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE (MITOCHONDRIAL): THREE DIMENSIONAL STRUCTURE OF ENZYME IN ITS KETIMINE FORM WITH THE SUBSTRATE L-ISOLEUCINE | PDB:1KT8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
ASSSFKAADL
10 QLEMTQKPHK20 KPGPGEPLVF30 GKTFTDHMLM40 VEWNDKGWGQ50 PRIQPFQNLT 60 LHPASSSLHY70 SLQLFEGMKA80 FKGKDQQVRL90 FRPWLNMDRM100 LRSAMRLCLP 110 SFDKLELLEC120 IRRLIEVDKD130 WVPDAAGTSL140 YVRPVLIGNE150 PSLGVSQPRR 160 ALLFVILCPV170 GAYVTPVSLL185 ADPAFIRAWV195 GGVGNYKLGG205 NYGPTVLVQQ 215 EALKRGCEQV225 LWLYGPDHQL235 TEVGTMNIFV245 YWTHEDGVLE255 LVTPPLNGVI 265 LPGVVRQSLL275 DMAQTWGEFR285 VVERTITMKQ295 LLRALEEGRV305 REVFGSGTAC 315 QVCPVHRILY325 KDRNLHIPTM335 ENGPELILRF345 QKELKEIQYG355 IRAHEWMFPV 365
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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 .ILP or .ILP2 or .ILP3 or :3ILP;style chemicals stick;color identity;select .A:30 or .A:75 or .A:76 or .A:77 or .A:78 or .A:96 or .A:99 or .A:141 or .A:143 or .A:192 or .A:202 or .A:207 or .A:237 or .A:239 or .A:240 or .A:241 or .A:242 or .A:266 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:311 or .A:312 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE30
4.765
PHE75
3.837
GLU76
4.708
GLY77
2.686
MET78
4.577
ASN96
4.660
ARG99
2.989
TYR141
2.881
ARG143
4.537
ARG192
3.639
LYS202
2.649
TYR207
2.844
GLU237
2.859
GLY239
4.165
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| Ligand Name: 3-({(3r)-1-[(5-Bromothiophen-2-Yl)carbonyl]pyrrolidin-3-Yl}oxy)-N-Methyl-2'-[(Methylsulfonyl)amino]biphenyl-4-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.61A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIPHENYL PYRROLIDINE ETHER COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5CR5 | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [6] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 LVFGKTFTDH37 MLMVEWNDKG47 WGQPRIQPFQ57 NLTLHPASSS 67 LHYSLQLFEG77 MKAFKGKDQQ87 VRLFRPWLNM97 DRMLRSAMRL107 CLPSFDKLEL 117 LECIRRLIEV127 DKDWVPDAAG137 TSLYVRPVLI147 GNEPSLGVSQ157 PTRALLFVIL 167 CPVGAYFPGG177 SVTPVSLLAD187 PAFIRAWVGG197 VGNYKLGGNY207 GPTVLVQQEA 217 LKRGCEQVLW227 LYGPDHQLTE237 VGTMNIFVYW247 THEDGVLELV257 TPPLNGVILP 267 GVVRQSLLDM277 AQTWGEFRVV287 ERTITMKQLL297 RALEEGRVRE307 VFGSGTACQV 317 CPVHRILYKD327 RNLHIPTMEN337 GPELILRFQK347 ELKEIQYGIR357 AHEWMFPV |
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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 .EL1 or .EL12 or .EL13 or :3EL1;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:170 or .A:173 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:309 or .A:310 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:318 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE30
3.278
PHE75
3.696
TYR141
4.158
ARG143
3.602
VAL170
4.695
TYR173
3.292
VAL182
3.578
LEU184
4.461
LYS202
3.963
TYR207
4.162
GLN224
3.507
VAL238
3.405
GLY239
3.507
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| Ligand Name: 5-Methyl-4-Oxo-N-(1,3,4-Thiadiazol-2-Yl)-3,4-Dihydrothieno[2,3-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR. | PDB:5I5X | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPLVFGKTFT35 DHMLMVEWND45 KGWGQPRIQP55 FQNLTLHPAS 65 SSLHYSLQLF75 EGMKAFKGKD85 QQVRLFRPWL95 NMDRMLRSAM105 RLCLPSFDKL 115 ELLECIRRLI125 EVDKDWVPDA135 AGTSLYVRPV145 LIGNEPSLGV155 SQPTRALLFV 165 ILCPVGAYFG177 SVTPVSLLAD187 PAFIRAWVGG197 VGNYKLGGNY207 GPTVLVQQEA 217 LKRGCEQVLW227 LYGPDHQLTE237 VGTMNIFVYW247 THEDGVLELV257 TPPLNGVILP 267 GVVRQSLLDM277 AQTWGEFRVV287 ERTITMKQLL297 RALEEGRVRE307 VFGSGTACQV 317 CPVHRILYKD327 RNLHIPTMEN337 GPELILRFQK347 ELKEIQYGIR357 AHEWMFPV |
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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 .68C or .68C2 or .68C3 or :368C;style chemicals stick;color identity;select .A:30 or .A:75 or .A:79 or .A:141 or .A:143 or .A:170 or .A:173 or .A:202 or .A:207 or .A:240 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Butyl-2-[(4-Chloro-2-Fluorobenzyl)amino]-7-Oxo-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.70A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 4-CHLORO-2-FLUORO SUBSTITUTED PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5BWX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPLVFGKTFT35 DHMLMVEWND45 KGWGQPRIQP55 FQNLTLHPAS 65 SSLHYSLQLF75 EGMKAFKGKD85 QQVRLFRPWL95 NMDRMLRSAM105 RLCLPSFDKL 115 ELLECIRRLI125 EVDKDWVPDA135 AGTSLYVRPV145 LIGNEPSLGV155 SQPTRALLFV 165 ILCPVGVTPV182 SLLADPAFIR192 AWVGGVGNYK202 LGGNYGPTVL212 VQQEALKRGC 222 EQVLWLYGPD232 HQLTEVGTMN242 IFVYWTHEDG252 VLELVTPPLN262 GVILPGVVRQ 272 SLLDMAQTWG282 EFRVVERTIT292 MKQLLRALEE302 GRVREVFGSG312 TACQVCPVHR 322 ILYKDRNLHI332 PTMENGPELI342 LRFQKELKEI352 QYGIRAHEWM362 FPV |
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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 .4W4 or .4W42 or .4W43 or :34W4;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:310 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:318 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE30
3.984
PHE75
3.734
TYR141
3.509
ARG143
3.542
VAL182
3.555
LEU184
4.384
LYS202
3.677
TYR207
3.701
GLN224
3.252
VAL238
3.300
GLY239
3.477
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| Ligand Name: {2-[(5-Methyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-6-Carbonyl)amino]phenyl}acetic Acid | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.81A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH AN ARYL ACETATE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5Y | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPTRAL 162 LFVILCPVGA172 YFPGGSVTPV182 SLLADPAFIR192 AWVGGVGNYK202 LGGNYGPTVL 212 VQQEALKRGC222 EQVLWLYGPD232 HQLTEVGTMN242 IFVYWTHEDG252 VLELVTPPLN 262 GVILPGVVRQ272 SLLDMAQTWG282 EFRVVERTIT292 MKQLLRALEE302 GRVREVFGSG 312 TACQVCPVHR322 ILYKDRNLHI332 PTMENGPELI342 LRFQKELKEI352 QYGIRAHEWM 362 FPV
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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 .68D or .68D2 or .68D3 or :368D;style chemicals stick;color identity;select .A:30 or .A:75 or .A:79 or .A:141 or .A:143 or .A:170 or .A:171 or .A:173 or .A:202 or .A:207 or .A:240 or .A:312 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Oxo-2-[2-Oxo-2-(Pyrrolidin-1-Yl)ethyl]-5-Propyl-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5BWW | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPLVFGKTFT35 DHMLMVEWND45 KGWGQPRIQP55 FQNLTLHPAS 65 SSLHYSLQLF75 EGMKAFKGKD85 QQVRLFRPWL95 NMDRMLRSAM105 RLCLPSFDKL 115 ELLECIRRLI125 EVDKDWVPDA135 AGTSLYVRPV145 LIGNEPSLGV155 SQPTRALLFV 165 ILCPVGVTPV182 SLLADPAFIR192 AWVGGVGNYK202 LGGNYGPTVL212 VQQEALKRGC 222 EQVLWLYGPD232 HQLTEVGTMN242 IFVYWTHEDG252 VLELVTPPLN262 GVILPGVVRQ 272 SLLDMAQTWG282 EFRVVERTIT292 MKQLLRALEE302 GRVREVFGSG312 TACQVCPVHR 322 ILYKDRNLHI332 PTMENGPELI342 LRFQKELKEI352 QYGIRAHEWM362 FPV |
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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 .4W6 or .4W62 or .4W63 or :34W6;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:318; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(4-Chlorobenzyl)amino]-7-Oxo-5-Propyl-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.86A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5BWV | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 PLVFGKTFTD36 HMLMVEWNDK46 GWGQPRIQPF56 QNLTLHPASS 66 SLHYSLQLFE76 GMKAFKGKDQ86 QVRLFRPWLN96 MDRMLRSAMR106 LCLPSFDKLE 116 LLECIRRLIE126 VDKDWVPDAA136 GTSLYVRPVL146 IGNEPSLGVS156 QPTRALLFVI 166 LCPVGAYSVT180 PVSLLADPAF190 IRAWVGGVGN200 YKLGGNYGPT210 VLVQQEALKR 220 GCEQVLWLYG230 PDHQLTEVGT240 MNIFVYWTHE250 DGVLELVTPP260 LNGVILPGVV 270 RQSLLDMAQT280 WGEFRVVERT290 ITMKQLLRAL300 EEGRVREVFG310 SGTACQVCPV 320 HRILYKDRNL330 HIPTMENGPE340 LILRFQKELK350 EIQYGIRAHE360 WMFPV |
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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 .775 or .7752 or .7753 or :3775;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:173 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:310 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:318 or .A:319 or .A:320; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE30
4.003
PHE75
3.876
TYR141
3.515
ARG143
3.519
TYR173
3.058
VAL182
3.522
LEU184
4.276
LYS202
4.401
TYR207
4.374
GLN224
3.217
VAL238
3.333
GLY239
4.175
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| Ligand Name: 3,5-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5V | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPLVFGKTFT35 DHMLMVEWND45 KGWGQPRIQP55 FQNLTLHPAS 65 SSLHYSLQLF75 EGMKAFKGKD85 QQVRLFRPWL95 NMDRMLRSAM105 RLCLPSFDKL 115 ELLECIRRLI125 EVDKDWVPDA135 AGTSLYVRPV145 LIGNEPSLGV155 SQPTRALLFV 165 ILCPVGAYFP175 GGSVTPVSLL185 ADPAFIRAWV195 GGVGNYKLGG205 NYGPTVLVQQ 215 EALKRGCEQV225 LWLYGPDHQL235 TEVGTMNIFV245 YWTHEDGVLE255 LVTPPLNGVI 265 LPGVVRQSLL275 DMAQTWGEFR285 VVERTITMKQ295 LLRALEEGRV305 REVFGSGTAC 315 QVCPVHRILY325 KDRNLHIPTM335 ENGPELILRF345 QKELKEIQYG355 IRAHEWMFPV 365
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68A or .68A2 or .68A3 or :368A;style chemicals stick;color identity;select .A:30 or .A:79 or .A:141 or .A:143 or .A:170 or .A:171 or .A:172 or .A:173 or .A:240 or .A:313 or .A:314; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(1r,3s)-3-{[(5-Bromothiophen-2-Yl)carbonyl]amino}cyclohexyl]-N-Methyl-2-(Pyridin-2-Yl)-1h-Benzimidazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | PDB:5HNE | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [8] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 PLVFGKTFTD36 HMLMVEWNDK46 GWGQPRIQPF56 QNLTLHPASS 66 SLHYSLQLFE76 GMKAFKGKDQ86 QVRLFRPWLN96 MDRMLRSAMR106 LCLPSFDKLE 116 LLECIRRLIE126 VDKDWVPDAA136 GTSLYVRPVL146 IGNEPSLGVS156 QPTRALLFVI 166 LCPVGAYFPG176 GSVTPVSLLA186 DPAFIRAWVG196 GVGNYKLGGN206 YGPTVLVQQE 216 ALKRGCEQVL226 WLYGPDHQLT236 EVGTMNIFVY246 WTHEDGVLEL256 VTPPLNGVIL 266 PGVVRQSLLD276 MAQTWGEFRV286 VERTITMKQL296 LRALEEGRVR306 EVFGSGTACQ 316 VCPVHRILYK326 DRNLHIPTME336 NGPELILRFQ346 KELKEIQYGI356 RAHEWMFPV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EL2 or .EL22 or .EL23 or :3EL2;style chemicals stick;color identity;select .A:30 or .A:75 or .A:79 or .A:139 or .A:141 or .A:143 or .A:170 or .A:171 or .A:172 or .A:173 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:310 or .A:313 or .A:314 or .A:318 or .A:319 or .A:320; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE30
3.266
PHE75
3.717
LYS79
2.801
SER139
4.937
TYR141
4.001
ARG143
4.399
VAL170
3.861
GLY171
2.975
ALA172
4.316
TYR173
3.256
VAL182
3.518
LEU184
4.702
LYS202
3.664
|
|||||
| Ligand Name: 2-(1,2-Benzisoxazol-3-yl)acetic acid | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5S | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GEPLVFGKTF34 TDHMLMVEWN44 DKGWGQPRIQ54 PFQNLTLHPA 64 SSSLHYSLQL74 FEGMKAFKGK84 DQQVRLFRPW94 LNMDRMLRSA104 MRLCLPSFDK 114 LELLECIRRL124 IEVDKDWVPD134 AAGTSLYVRP144 VLIGNEPSLG154 VSQPTRALLF 164 VILCPVGAYF174 PGGSVTPVSL184 LADPAFIRAW194 VGGVGNYKLG204 GNYGPTVLVQ 214 QEALKRGCEQ224 VLWLYGPDHQ234 LTEVGTMNIF244 VYWTHEDGVL254 ELVTPPLNGV 264 ILPGVVRQSL274 LDMAQTWGEF284 RVVERTITMK294 QLLRALEEGR304 VREVFGSGTA 314 CQVCPVHRIL324 YKDRNLHIPT334 MENGPELILR344 FQKELKEIQY354 GIRAHEWMFP 364 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVU or .NVU2 or .NVU3 or :3NVU;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:173 or .A:202 or .A:207 or .A:240 or .A:241 or .A:312 or .A:313 or .A:314 or .A:315; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2-{[4-(1h-Pyrazol-3-Yl)phenyl]carbamoyl}phenyl)acetic Acid | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.12A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARL AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I60 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 PLVFGKTFTD36 HMLMVEWNDK46 GWGQPRIQPF56 QNLTLHPASS 66 SLHYSLQLFE76 GMKAFKGKDQ86 QVRLFRPWLN96 MDRMLRSAMR106 LCLPSFDKLE 116 LLECIRRLIE126 VDKDWVPDAA136 GTSLYVRPVL146 IGNEPSLGVS156 QPTRALLFVI 166 LCPVGAYFPG176 GSVTPVSLLA186 DPAFIRAWVG196 GVGNYKLGGN206 YGPTVLVQQE 216 ALKRGCEQVL226 WLYGPDHQLT236 EVGTMNIFVY246 WTHEDGVLEL256 VTPPLNGVIL 266 PGVVRQSLLD276 MAQTWGEFRV286 VERTITMKQL296 LRALEEGRVR306 EVFGSGTACQ 316 VCPVHRILYK326 DRNLHIPTME336 NGPELILRFQ346 KELKEIQYGI356 RAHEWMFPV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67W or .67W2 or .67W3 or :367W;style chemicals stick;color identity;select .A:30 or .A:75 or .A:79 or .A:141 or .A:143 or .A:170 or .A:171 or .A:172 or .A:173 or .A:202 or .A:207 or .A:240 or .A:241 or .A:312 or .A:313 or .A:314 or .A:315; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4-Bromobenzyl)amino]-5-Propyl[1,2,4]triazolo[1,5-A]pyrimidin-7(4h)-One | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.17A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TRIAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5BWU | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GEPLVFGKTF34 TDHMLMVEWN44 DKGWGQPRIQ54 PFQNLTLHPA 64 SSSLHYSLQL74 FEGMKAFKGK84 DQQVRLFRPW94 LNMDRMLRSA104 MRLCLPSFDK 114 LELLECIRRL124 IEVDKDWVPD134 AAGTSLYVRP144 VLIGNEPSLG154 VSQPTRALLF 164 VILCPVGVTP181 VSLLADPAFI191 RAWVGGVGNY201 KLGGNYGPTV211 LVQQEALKRG 221 CEQVLWLYGP231 DHQLTEVGTM241 NIFVYWTHED251 GVLELVTPPL261 NGVILPGVVR 271 QSLLDMAQTW281 GEFRVVERTI291 TMKQLLRALE301 EGRVREVFGS311 GTACQVCPVH 321 RILYKDRNLH331 IPTMENGPEL341 ILRFQKELKE351 IQYGIRAHEW361 MFPV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VR or .4VR2 or .4VR3 or :34VR;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:182 or .A:184 or .A:202 or .A:207 or .A:224 or .A:238 or .A:239 or .A:240 or .A:241 or .A:309 or .A:310 or .A:314 or .A:315 or .A:318 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP. | PDB:5BWR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPTRAL 162 LFVILCPVGV179 TPVSLLADPA189 FIRAWVGGVG199 NYKLGGNYGP209 TVLVQQEALK 219 RGCEQVLWLY229 GPDHQLTEVG239 TMNIFVYWTH249 EDGVLELVTP259 PLNGVILPGV 269 VRQSLLDMAQ279 TWGEFRVVER289 TITMKQLLRA299 LEEGRVREVF309 GSGTACQVCP 319 VHRILYKDRN329 LHIPTMENGP339 ELILRFQKEL349 KEIQYGIRAH359 EWMFPV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VT or .4VT2 or .4VT3 or :34VT;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:202 or .A:207 or .A:224 or .A:240 or .A:241 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Ethyl-2-Methyl-7-Oxo-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP. | PDB:5BWT | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPTRAL 162 LFVILCPVGA172 YFPVTPVSLL185 ADPAFIRAWV195 GGVGNYKLGG205 NYGPTVLVQQ 215 EALKRGCEQV225 LWLYGPDHQL235 TEVGTMNIFV245 YWTHEDGVLE255 LVTPPLNGVI 265 LPGVVRQSLL275 DMAQTWGEFR285 VVERTITMKQ295 LLRALEEGRV305 REVFGSGTAC 315 QVCPVHRILY325 KDRNLHIPTM335 ENGPELILRF345 QKELKEIQYG355 IRAHEWMFPV 365
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VS or .4VS2 or .4VS3 or :34VS;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:173 or .A:174 or .A:202 or .A:224 or .A:240 or .A:241 or .A:312 or .A:313 or .A:314 or .A:315; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5T | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPPLVFGKTF34 TDHMLMVEWN44 DKGWGQPRIQ54 PFQNLTLHPA 64 SSSLHYSLQL74 FEGMKAFKGK84 DQQVRLFRPW94 LNMDRMLRSA104 MRLCLPSFDK 114 LELLECIRRL124 IEVDKDWVPD134 AAGTSLYVRP144 VLIGNEPSLG154 VSQPTRALLF 164 VILCPVGAYF174 PGGSVTPVSL184 LADPAFIRAW194 VGGVGNYKLG204 GNYGPTVLVQ 214 QEALKRGCEQ224 VLWLYGPDHQ234 LTEVGTMNIF244 VYWTHEDGVL254 ELVTPPLNGV 264 ILPGVVRQSL274 LDMAQTWGEF284 RVVERTITMK294 QLLRALEEGR304 VREVFGSGTA 314 CQVCPVHRIL324 YKDRNLHIPT334 MENGPELILR344 FQKELKEIQY354 GIRAHEWMFP 364 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67X or .67X2 or .67X3 or :367X;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:173 or .A:202 or .A:207 or .A:240 or .A:241 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxy-N-[(1r)-1,2,3,4-Tetrahydronaphthalen-1-Yl]acetamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDRONAPHTHALENYL COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5U | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPGEPLVFGK32 TFTDHMLMVE42 WNDKGWGQPR52 IQPFQNLTLH 62 PASSSLHYSL72 QLFEGMKAFK82 GKDQQVRLFR92 PWLNMDRMLR102 SAMRLCLPSF 112 DKLELLECIR122 RLIEVDKDWV132 PDAAGTSLYV142 RPVLIGNEPS152 LGVSQPTRAL 162 LFVILCPVGA172 YFPGGSVTPV182 SLLADPAFIR192 AWVGGVGNYK202 LGGNYGPTVL 212 VQQEALKRGC222 EQVLWLYGPD232 HQLTEVGTMN242 IFVYWTHEDG252 VLELVTPPLN 262 GVILPGVVRQ272 SLLDMAQTWG282 EFRVVERTIT292 MKQLLRALEE302 GRVREVFGSG 312 TACQVCPVHR322 ILYKDRNLHI332 PTMENGPELI342 LRFQKELKEI352 QYGIRAHEWM 362 FPV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67Y or .67Y2 or .67Y3 or :367Y;style chemicals stick;color identity;select .A:30 or .A:75 or .A:141 or .A:143 or .A:173 or .A:202 or .A:207 or .A:240 or .A:241 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Pyrimidin-5-Yl)benzamide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARYL AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | PDB:5I5W | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
SSFKAADLQL
12 EMTQKPHKKP22 GPPLVFGKTF34 TDHMLMVEWN44 DKGWGQPRIQ54 PFQNLTLHPA 64 SSSLHYSLQL74 FEGMKAFKGK84 DQQVRLFRPW94 LNMDRMLRSA104 MRLCLPSFDK 114 LELLECIRRL124 IEVDKDWVPD134 AAGTSLYVRP144 VLIGNEPSLG154 VSQPTRALLF 164 VILCPVGVTP181 VSLLADPAFI191 RAWVGGVGNY201 KLGGNYGPTV211 LVQQEALKRG 221 CEQVLWLYGP231 DHQLTEVGTM241 NIFVYWTHED251 GVLELVTPPL261 NGVILPGVVR 271 QSLLDMAQTW281 GEFRVVERTI291 TMKQLLRALE301 EGRVREVFGS311 GTACQVCPVH 321 RILYKDRNLH331 IPTMENGPEL341 ILRFQKELKE351 IQYGIRAHEW361 MFPV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68B or .68B2 or .68B3 or :368B;style chemicals stick;color identity;select .A:30 or .A:75 or .A:79 or .A:141 or .A:143 or .A:170 or .A:202 or .A:207 or .A:240 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4Z,6E)-2-Amino-7-hydroperoxy-4-[(E)-2-hydroxyvinyl]hepta-4,6-dienoic acid | Ligand Info | |||||
| Structure Description | X-ray crystal structure of oxidized human mitochondrial branched chain aminotransferase (hBCATm) | PDB:2HHF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
> Chain A
ASSSFKAADL 10 QLEMTTFTDH37 MLMVEWNDKG47 WGQPRIQPFQ57 NLTLHPASSS67 LHYSLQLFEG 77 MKAFKGKDQQ87 VRLFRPWLNM97 DRMLRSAMRL107 LPSFDKLELL118 ECIRRLIEVD 128 KDWVPDAAGT138 SLVRPVLIGN149 EPSLGVSQPR159 RALLFVILCP169 VGAYFPGGSV 179 TPVSLLADPA189 FIRAWVGGVG199 NYKLGGNYGP209 TVLVQQEALK219 RGCEQVLWLY 229 GPDHQLTEVG239 TMNIFVYWTH249 EDGVLELVTP259 PLNGVILPGV269 VRQSLLDMAQ 279 TWGEFRVVER289 TITMKQLLRA299 LEEGRVREVF309 GSGTACQVCP319 VHRILYKDRN 329 LHIPTMENGP339 ELILRFQKEL349 KEIQYGIRAH359 EWMFPV> Chain B ASSSFKAADL 510 QLEMTQKPHK520 KPGPGEPLVF530 GKTFTDHMLM540 VEWNDKGWGQ550 PRIQPFQNLT 560 LHPASSSLHY570 SLQLFEGMKA580 FKGKDQQVRL590 FRPWLNMDRM600 LRSAMRLLPS 611 FDKLELLECI621 RRLIEVDKDW631 VPDAAGTSLY641 VRPVLIGNEP651 SLGVSQPRRA 661 LLFVILCPVG671 AYFPGGSVTP681 VSLLADPAFI691 RAWVGGVGNY701 KLGGNYGPTV 711 LVQQEALKRG721 CEQVLWLYGP731 DHQLTEVGTM741 NIFVYWTHED751 GVLELVTPPL 761 NGVILPGVVR771 QSLLDMAQTW781 GEFRVVERTI791 TMKQLLRALE801 EGRVREVFGS 811 GTACQVCPVH821 RILYKDRNLH831 IPTMENGPEL841 ILRFQKELKE851 IQYGIRAHEW 861 MFPV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TYO or .TYO2 or .TYO3 or :3TYO;style chemicals stick;color identity;select .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:139 or .A:140 or .A:142 or .A:143 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:202 or .A:313 or .A:314 or .B:653; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE75[A]
4.559
GLU76[A]
3.863
GLY77[A]
3.188
MET78[A]
3.725
LYS79[A]
3.472
SER139[A]
4.010
LEU140[A]
1.296
VAL142[A]
1.346
ARG143[A]
2.681
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Intact Protein Analysis at 21 Tesla and X-Ray Crystallography Define Structural Differences in Single Amino Acid Variants of Human Mitochondrial Branched-Chain Amino Acid Aminotransferase 2 (BCAT2). J Am Soc Mass Spectrom. 2017 Sep;28(9):1796-1804. | ||||
| REF 2 | 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 3 | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening. J Med Chem. 2016 Mar 24;59(6):2452-67. | ||||
| REF 4 | Human mitochondrial branched chain aminotransferase isozyme: structural role of the CXXC center in catalysis. J Biol Chem. 2006 Dec 22;281(51):39660-71. | ||||
| REF 5 | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms. Biochemistry. 2002 Oct 1;41(39):11592-601. | ||||
| REF 6 | Discovery, SAR, and X-ray Binding Mode Study of BCATm Inhibitors from a Novel DNA-Encoded Library. ACS Med Chem Lett. 2015 Jul 21;6(8):919-24. | ||||
| REF 7 | The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits. J Med Chem. 2015 Sep 24;58(18):7140-63. | ||||
| REF 8 | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors. ACS Med Chem Lett. 2016 Feb 8;7(4):379-84. | ||||
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