Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T68470 | Target Info | |||
| Target Name | Deubiquitinating enzyme 1 (USP1) | ||||
| Synonyms | hUBP; Ubiquitin-specific-processing protease 1; Ubiquitin thioesterase 1; Ubiquitin carboxyl-terminal hydrolase 1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | USP1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | ML323 | Ligand Info | |||
| Canonical SMILES | CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C | ||||
| InChI | 1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27) | ||||
| InChIKey | VUIRVWPJNKZOSS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 60167849 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7ZH4 USP1 bound to ML323 and ubiquitin conjugated to FANCD2 (focused refinement) | ||||||
| Method | Electron microscopy | Resolution | 2.49 Å | Mutation | Yes | [1] |
| PDB Sequence |
GLNNLGNTSY
91 LNSILQVLYF101 CPGFKSGVKH111 LFNIISRKKY143 ELICSLQSLI153 ISVEQLQASF 163 LLNPLQHDAQ201 EVLQCILGNI211 QETCQLLKKG422 FELVEKLFQG432 QLVLRTRCLE 442 CESLTERRED452 FQDISVPVQE462 DMKTLRWAIS490 QFASVERIVG500 EDKYFCENCH 510 HYTEAERSLL520 FDKMPEVITI530 HLKCFAASGL549 SKINTPLLTP559 LKLSLEEWST 569 KPTNDSYGLF579 AVVMHSGITI589 SSGHYTASVK599 VTYEGKWLLF750 DDSEVKVTEE 760 KDFLNSLSPS770 TSPTSTPYLL780 FYKKL
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| PDB ID: 8A9K Cryo-EM structure of USP1-UAF1 bound to FANCI and mono-ubiquitinated FANCD2 with ML323 (consensus reconstruction) | ||||||
| Method | Electron microscopy | Resolution | 2.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
GLNNLGNTSY
91 LNSILQVLYF101 CPGFKSGVKH111 LFNIISRKKY143 ELICSLQSLI153 ISVEQLQASF 163 LLNPLQHDAQ201 EVLQCILGNI211 QETCQLLKKG422 FELVEKLFQG432 QLVLRTRCLE 442 CESLTERRED452 FQDISVPVQE462 DMKTLRWAIS490 QFASVERIVG500 EDKYFCENCH 510 HYTEAERSLL520 FDKMPEVITI530 HLKCFAASGL549 SKINTPLLTP559 LKLSLEEWST 569 KPTNDSYGLF579 AVVMHSGITI589 SSGHYTASVK599 VTYEGKWLLF750 DDSEVKVTEE 760 KDFLNSLSPS770 TSPTSTPYLL780 FYKKL
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LEU86
4.424
ASN93
3.906
LEU96
3.380
GLN97
3.102
TYR100
3.742
PHE101
4.521
LEU152
4.268
VAL156
3.741
LEU159
3.969
GLN160
3.086
PHE163
3.364
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM reveals a mechanism of USP1 inhibition through a cryptic binding site. Sci Adv. 2022 Sep 30;8(39):eabq6353. | ||||
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