Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T67163 | Target Info | |||
| Target Name | Orphan nuclear receptor NURR1 (NR4A2) | ||||
| Synonyms | Transcriptionally-inducible nuclear receptor; Transcriptionally inducible nuclear receptor; TINUR; Nuclear receptor subfamily 4 group A member 2; NURR1; NOT; Immediate-early response protein NOT | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | NR4A2 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cysteinesulfonic Acid | Ligand Info | |||||
| Structure Description | Nurr1 Covalently Modified by a Dopamine Metabolite | PDB:6DDA | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
SLISALVRAH
372 VDSNPAMTSL382 DYSRFQANPD392 DTQHIQQFYD408 LLTGSMEIIR418 GWAEKIPGFA 428 DLPKADQDLL438 FESAFLELFV448 LRLAYRSNPV458 EGKLIFNGVV469 LHRLQCVRGF 479 GEWIDSIVEF489 SSNLQNMNID499 ISAFSCIAAL509 AMVTERHGLK519 EPKRVEELQN 529 KIVNCLKDHV539 TFRPNYLSKL555 LGKLPELRTL565 CTQGLQRIFY575 LKLEDLVPPP 585 AIIDKLFLDT595 LPF
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| Ligand Name: Prostaglandin A2 | Ligand Info | |||||
| Structure Description | Crystal structure of PG-bound Nurr1-LBD | PDB:5YD6 | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [2] |
| PDB Sequence |
VSLISALVRA
371 HVDSNPAMTS381 LDYSRFQANP391 DDTQHIQQFY407 DLLTGSMEII417 RGWAEKIPGF 427 ADLPKADQDL437 LFESAFLELF447 VLRLAYRSNP457 VEGKLIFCNG467 VVLHRLQCVR 477 GFGEWIDSIV487 EFSSNLQNMN497 IDISAFSCIA507 ALAMVTERHG517 LKEPKRVEEL 527 QNKIVNCLKD537 HVTFPNYLSK554 LLGKLPELRT564 LCTQGLQRIF574 YLKLEDLVPP 584 PAIIDKLFLD594 TLPF
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| Ligand Name: prostaglandin A1 | Ligand Info | |||||
| Structure Description | Crystal Structure of LIGAND-BOUND NURR1-LBD | PDB:5Y41 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [3] |
| PDB Sequence |
VSLISALVRA
371 HVDSNPAMTS381 LDYSRFQANP391 DDDTQHIQQF406 YDLLTGSMEI416 IRGWAEKIPG 426 FADLPKADQD436 LLFESAFLEL446 FVLRLAYRSN456 PVEGKLIFCN466 GVVLHRLQCV 476 RGFGEWIDSI486 VEFSSNLQNM496 NIDISAFSCI506 AALAMVTERH516 GLKEPKRVEE 526 LQNKIVNCLK536 DHVTFNNGGL546 NRPNYLSKLL556 GKLPELRTLC566 TQGLQRIFYL 576 KLEDLVPPPA586 IIDKLFLDTL596 PF
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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 .RPG or .RPG2 or .RPG3 or :3RPG;style chemicals stick;color identity;select .A:440 or .A:441 or .A:442 or .A:443 or .A:444 or .A:445 or .A:563 or .A:566 or .A:567 or .A:570 or .A:573 or .A:588 or .A:591 or .A:592 or .A:595 or .A:597; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-hydroxy-1,2-dihydro-6H-indol-6-one | Ligand Info | |||||
| Structure Description | Nurr1 Covalently Modified by a Dopamine Metabolite | PDB:6DDA | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SLISALVRAH 372 VDSNPAMTSL382 DYSRFQANPD392 DTQHIQQFYD408 LLTGSMEIIR418 GWAEKIPGFA 428 DLPKADQDLL438 FESAFLELFV448 LRLAYRSNPV458 EGKLIFNGVV469 LHRLQCVRGF 479 GEWIDSIVEF489 SSNLQNMNID499 ISAFSCIAAL509 AMVTERHGLK519 EPKRVEELQN 529 KIVNCLKDHV539 TFRPNYLSKL555 LGKLPELRTL565 CTQGLQRIFY575 LKLEDLVPPP 585 AIIDKLFLDT595 LPF> Chain B SLISALVRAH 372 VDSNPAMTSL382 DYSRFQANPD392 YQMSGDDTQH402 IQQFYDLLTG412 SMEIIRGWAE 422 KIPGFADLPK432 ADQDLLFESA442 FLELFVLRLA452 YRSNPVEGKL462 IFCNGVVLHR 472 LQCVRGFGEW482 IDSIVEFSSN492 LQNMNIDISA502 FSCIAALAMV512 TERHGLKEPK 522 RVEELQNKIV532 NCLKDHVTFN542 NGGLNRPNYL552 SKLLGKLPEL562 RTLCTQGLQR 572 IFYLKLEDLV582 PPPAIIDKLF592 LDTLPF
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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 .G7J or .G7J2 or .G7J3 or :3G7J;style chemicals stick;color identity;select .A:441 or .A:442 or .A:444 or .A:445 or .A:515 or .A:562 or .A:563 or .A:564 or .A:566 or .A:567 or .A:570 or .A:595 or .A:596 or .A:597 or .B:441 or .B:442 or .B:444 or .B:445 or .B:515 or .B:562 or .B:563 or .B:564 or .B:566 or .B:567 or .B:570 or .B:595 or .B:597; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER441[A]
3.404
ALA442[A]
4.860
LEU444[A]
4.099
GLU445[A]
2.779
ARG515[A]
2.854
LEU562[A]
4.446
ARG563[A]
2.437
THR564[A]
4.806
CYS566[A]
1.875
THR567[A]
4.199
LEU570[A]
3.874
THR595[A]
2.280
LEU596[A]
4.840
PRO597[A]
3.971
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite. Cell Chem Biol. 2019 May 16;26(5):674-685.e6. | ||||
| REF 2 | Structure of Nurr1 bound to cyclopentenone prostaglandin A2 and its mechanism of action in ameliorating dopaminergic neurodegeneration in Drosophila | ||||
| REF 3 | PGE1 and PGA1 bind to Nurr1 and activate its transcriptional function. Nat Chem Biol. 2020 Aug;16(8):876-886. | ||||
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