Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70518 | Target Info | |||
| Target Name | S-nitrosoglutathione reductase (CBR1) | ||||
| Synonyms | ProstaglandinE(2) 9reductase; Prostaglandin 9ketoreductase; NADPHdependent carbonyl reductase 1; Carbonyl reductase [NADPH] 1; CBR1; 15hydroxyprostaglandin dehydrogenase [NADP(+)] | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CBR1 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-(4-Amino-1-tert-butyl-1H-pyrazolo[3,4-D]pyrimidin-3-YL)phenol | Ligand Info | |||
| Canonical SMILES | CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC(=CC=C3)O)N | ||||
| InChI | 1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18) | ||||
| InChIKey | CPLGZXQPPYRNRC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 657095 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1WMA Crystal structure of human CBR1 in complex with Hydroxy-PP | ||||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [1] |
| PDB Sequence |
SGIHVALVTG
11 GNKGIGLAIV21 RDLCRLFSGD31 VVLTARDVTR41 GQAAVQQLQA51 EGLSPRFHQL 61 DIDDLQSIRA71 LRDFLRKEYG81 GLDVLVNNAG91 IAFKVADPTP101 FHIQAEVTMK 111 TNFFGTRDVC121 TELLPLIKPQ131 GRVVNVSSIM141 SVRALKSCSP151 ELQQKFRSET 161 ITEEELVGLM171 NKFVEDTKKG181 VHQKEGWPSS191 AYGVTKIGVT201 VLSRIHARKL 211 SEQRKGDKIL221 LNACCPGWVR231 TDMAGPKATK241 SPEEGAETPV251 YLALLPPDAE 261 GPHGQFVSEK271 RVEQW
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| PDB ID: 3BHJ Crystal structure of human Carbonyl Reductase 1 in complex with glutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [2] |
| PDB Sequence |
SGIHVALVTG
11 GNKGIGLAIV21 RDLCRLFSGD31 VVLTARDVTR41 GQAAVQQLQA51 EGLSPRFHQL 61 DIDDLQSIRA71 LRDFLRKEYG81 GLDVLVNNAG91 IAFKVADPTP101 FHIQAEVTMK 111 TNFFGTRDVC121 TELLPLIKPQ131 GRVVNVSSIM141 SVRALKSCSP151 ELQQKFRSET 161 ITEEELVGLM171 NKFVEDTKKG181 VHQKEGWPSS191 AYGVTKIGVT201 VLSRIHARKL 211 SEQRKGDKIL221 LNACCPGWVR231 TDMAGPKATK241 SPEEGAETPV251 YLALLPPDAE 261 GPHGQFVSEK271 RVEQW
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| PDB ID: 3BHM Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
GIHVALVTGG
12 NKGIGLAIVR22 DLCRLFSGDV32 VLTARDVTRG42 QAAVQQLQAE52 GLSPRFHQLD 62 IDDLQSIRAL72 RDFLRKEYGG82 LDVLVNNAGI92 AFKVADPTPF102 HIQAEVTMKT 112 NFFGTRDVCT122 ELLPLIKPQG132 RVVNVSSIMS142 VRALKSCSPE152 LQQKFRSETI 162 TEEELVGLMN172 KFVEDTKKGV182 HQKEGWPSSA192 YGVTKIGVTV202 LSRIHARKLS 212 EQRKGDKILL222 NACCPGWVRT232 DMAGPKATKS242 PEEGAETPVY252 LALLPPDAEG 262 PHGQFVSEKR272 VEQW
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | An unbiased cell morphology-based screen for new, biologically active small molecules. PLoS Biol. 2005 May;3(5):e128. | ||||
| REF 2 | Human carbonyl reductase 1 is an S-nitrosoglutathione reductase. J Biol Chem. 2008 Dec 19;283(51):35756-62. | ||||
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