Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T59056 | Target Info | |||
| Target Name | Aldosterone synthase (CYP11B2) | ||||
| Synonyms | Steroid 18hydroxylase; Cytochrome P450C18; Cytochrome P450Aldo; Cytochrome P450 11B2, mitochondrial; CYPXIB2; CYP11B2; Aldosteronesynthesizing enzyme; ALDOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CYP11B2 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ferroheme c(2-) | Ligand Info | |||
| Canonical SMILES | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe] | ||||
| InChI | 1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-4 | ||||
| InChIKey | SZYCWQQPTZLPDK-UHFFFAOYSA-J | ||||
| PubChem Compound ID | 51351799 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XZ9 Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | ||||||
| Method | X-ray diffraction | Resolution | 2.77 Å | Mutation | No | [1] |
| PDB Sequence |
TVLPFEAMPQ
43 HPGNRWLRLL53 QIWREQGYEH63 LHLEMHQTFQ73 ELGPIFRYNL83 GGPRMVCVML 93 PEDVEKLQQV103 DSLHPCRMIL113 EPWVAYRQHR123 GHKCGVFLLN133 GPEWRFNRLR 143 LNPDVLSPKA153 VQRFLPMVDA163 VARDFSQALK173 KKVLQNARGS183 LTLDVQPSIF 193 HYTIEASNLA203 LFGERLGLVG213 HSPSSASLNF223 LHALEVMFKS233 TVQLMFMPRS 243 LSRWISPKVW253 KEHFEAWDCI263 FQYGDNCIQK273 IYQELAFNRP283 QHYTGIVAEL 293 LLKAELSLEA303 IKANSMELTA313 GSVDTTAFPL323 LMTLFELARN333 PDVQQILRQE 343 SLAAAASISE353 HPQKATTELP363 LLRAALKETL373 RLYPVGLFLE383 RVVSSDLVLQ 393 NYHIPAGTLV403 QVFLYSLGRN413 AALFPRPERY423 NPQRWLDNFH439 HVPFGFGMRQ 449 CLGRRLAEAE459 MLLLLHHVLK469 HFLVETLTQE479 DIKMVYSFIL489 RPGTSPLLTF 499 RAIN
|
|||||
|
|
ARG110
2.697
VAL129
3.139
PHE130
3.542
TRP137
3.135
ARG141
2.728
GLU310
3.991
LEU311
3.579
GLY314
3.664
SER315
3.274
THR318
3.063
THR319
3.252
PRO322
3.626
LEU373
3.933
VAL378
3.522
GLY379
4.232
PHE381
4.384
LEU382
3.446
|
|||||
| PDB ID: 6XZ8 Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
TVLPFEAMPQ
43 HPGNRWLRLL53 QIWREQGYEH63 LHLEMHQTFQ73 ELGPIFRYNL83 GGPRMVCVML 93 PEDVEKLQQV103 DSLHPCRMIL113 EPWVAYRQHR123 GHKCGVFLLN133 GPEWRFNRLR 143 LNPDVLSPKA153 VQRFLPMVDA163 VARDFSQALK173 KKVLQNARGS183 LTLDVQPSIF 193 HYTIEASNLA203 LFGERLGLVG213 HSPSSASLNF223 LHALEVMFKS233 TVQLMFMPRS 243 LSRWISPKVW253 KEHFEAWDCI263 FQYGDNCIQK273 IYQELAFNRP283 QHYTGIVAEL 293 LLKAELSLEA303 IKANSMELTA313 GSVDTTAFPL323 LMTLFELARN333 PDVQQILRQE 343 SLAAAASISE353 HPQKATTELP363 LLRAALKETL373 RLYPVGLFLE383 RVVSSDLVLQ 393 NYHIPAGTLV403 QVFLYSLGRN413 AALFPRPERY423 NPQRWLDINF438 HHVPFGFGMR 448 QCLGRRLAEA458 EMLLLLHHVL468 KHFLVETLTQ478 EDIKMVYSFI488 LRPGTSPLLT 498 FRAIN
|
|||||
|
|
ARG110
2.713
VAL129
3.403
PHE130
3.451
TRP137
3.286
ARG141
2.745
GLU310
4.001
LEU311
3.555
GLY314
3.187
SER315
3.319
THR318
3.209
THR319
3.358
PRO322
3.910
LEU373
3.715
VAL378
3.542
GLY379
4.831
LEU382
3.594
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J Med Chem. 2020 Jul 9;63(13):6876-6897. | ||||
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