Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96311 | Target Info | |||
| Target Name | NEDD8-activating enzyme E1C (UBA3) | ||||
| Synonyms | Ubiquitin-like modifier-activating enzyme 3; Ubiquitin-activating enzyme E1C; Ubiquitin-activating enzyme 3; UBE1C; NEDD8-activating enzyme E1 catalytic subunit | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | UBA3 | ||||
| Biochemical Class | Carbon-sulfur ligase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Adenosine triphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | ZKHQWZAMYRWXGA-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 5957 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1R4N APPBP1-UBA3-NEDD8, an E1-ubiquitin-like protein complex with ATP | ||||||
| Method | X-ray diffraction | Resolution | 3.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWEGRWNHVK
21 KFLERSGPFT31 HPDFEPSTES41 LQFLLDTCKV51 LVIGAGGLGC61 ELLKNLALSG 71 FRQIHVIDMD81 TIDVSNLNRQ91 FLFRPKDIGR101 PKAEVAAEFL111 NDRVPNCNVV 121 PHFNKIQDFN131 DTFYRQFHII141 VCGLDSIIAR151 RWINGMLISL161 LNYEDGVLDP 171 SSIVPLIDGG181 TEGFKGNARV191 ILPGMTACIE201 CTLELYPPQV211 NFPMATIASM 221 PRLPEHCIEY231 VRMLQWPKEQ241 PFGEGVPLDG251 DDPEHIQWIF261 QKSLERASQY 271 NIRGVTYRLT281 QGVVKRIIPA291 VASTNAVIAA301 VCATEVFKIA311 TSAYIPLNNY 321 LVFNDVDGLY331 TYTFEAERKE341 NCPACSQLPQ351 NIQFSPSAKL361 QEVLDYLTNS 371 ASLQMKSPAI381 TATNRTLYLQ395 SVTSIEERTR608 KELGLVDGQE802 AVADVTTPQT 909 VLFKLHFT
|
|||||
|
|
ILE54
4.913
GLY55
4.027
ALA56
3.318
GLY57
3.623
GLY58
4.705
ILE78
4.523
ASP79
2.578
MET80
3.283
ASP81
2.775
SER86
4.632
ASN87
3.700
ARG90
2.421
GLN91
3.100
|
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| PDB ID: 2NVU Structure of APPBP1-UBA3~NEDD8-NEDD8-MgATP-Ubc12(C111A), a trapped ubiquitin-like protein activation complex | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
KIEEGKLVIW
1011 INGDKGYNGL1021 AEVGKKFEKD1031 TGIKVTVEHP1041 DKLEEKFPQV1051 AATGDGPDII 1061 FWAHDRFGGY1071 AQSGLLAEIT1081 PDKAFQDKLY1091 PFTWDAVRYN1101 GKLIAYPIAV 1111 EALSLIYNKD1121 LLPNPPKTWE1131 EIPALDKELK1141 AKGKSALMFN1151 LQEPYFTWPL 1161 IAADGGYAFK1171 YENGKYDIKD1181 VGVDNAGAKA1191 GLTFLVDLIK1201 NKHMNADTDY 1211 SIAEAAFNKG1221 ETAMTINGPW1231 AWSNIDTSKV1241 NYGVTVLPTF1251 KGQPSKPFVG 1261 VLSAGINAAS1271 PNKELAKEFL1281 ENYLLTDEGL1291 EAVNKDKVAL1305 KSYEEEATME 1323 NAQKGEIMPN1333 IPQMSAFWYA1343 VRTAVINAAS1353 GRQTVDAALA1363 AAQTNAAADW 2013 EGRWNHVKKF2023 LERSGPFTHP2033 DFEPSTESLQ2043 FLLDTCKVLV2053 IGAGGLGCEL 2063 LKNLALSGFR2073 QIHVIDMDTI2083 DVSNLNRQFL2093 FRPKDIGRPK2103 AEVAAEFLND 2113 RVPNCNVVPH2123 FNKIQDFNDT2133 FYRQFHIIVC2143 GLDSIIARRW2153 INGMLISLLN 2163 YEDGVLDPSS2173 IVPLIDGGTE2183 GFKGNARVIL2193 PGMTACIECT2203 LELYPPQVNF 2213 PMCTIASMPR2223 LPEHCIEYVR2233 MLQWPKEQPF2243 GEGVPLDGDD2253 PEHIQWIFQK 2263 SLERASQYNI2273 RGVTYRLTQG2283 VVKRIIPAVA2293 STNAVIAAVC2303 ATEVFKIATS 2313 AYIPLNNYLV2323 FNDVDGLYTY2333 TFEAERKENC2343 PACSQLPQNI2353 QFSPSAKLQE 2363 VLDYLTNSAS2373 LQMKSPAITA2383 TLEGKNRTLY2393 LQSVTSIEER2403 TRPNLSKTLK 2413 ELGLVDGQEL2423 AVADVTTPQT2433 VLFKLHFTS
|
|||||
|
|
GLY2055
4.142
ALA2056
3.078
GLY2057
2.955
GLY2058
4.269
ILE2078
4.538
ASP2079
2.751
MET2080
3.413
ASP2081
3.037
SER2086
4.151
ASN2087
3.259
ARG2090
3.305
GLN2091
3.674
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of the APPBP1-UBA3-NEDD8-ATP complex reveals the basis for selective ubiquitin-like protein activation by an E1. Mol Cell. 2003 Dec;12(6):1427-37. | ||||
| REF 2 | Basis for a ubiquitin-like protein thioester switch toggling E1-E2 affinity. Nature. 2007 Jan 25;445(7126):394-8. | ||||
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