Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | Crystal structure of human Carbonyl Reductase 1 in complex with glutathione | PDB:3BHJ | ||||
| Method | X-ray diffraction | Resolution | 1.77 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADPH | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with Hydroxy-PP | PDB:1WMA | ||||
| Method | X-ray diffraction | Resolution | 1.24 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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GLY11
3.263
GLY12
3.964
ASN13
2.793
LYS14
3.435
GLY15
3.481
ILE16
2.853
GLY17
4.365
ARG37
2.800
ASP38
4.575
ARG41
4.128
LEU61
3.528
ASP62
2.968
ILE63
3.031
ASP64
3.400
ASN89
2.790
ALA90
3.539
GLY91
3.565
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with BiGF2. | PDB:2PFG | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [3] |
| PDB Sequence |
GIHVALVTGG
12 NKGIGLAIVR22 DLCRLFSGDV32 VLTARDVTRG42 QAAVQQLQAE52 GLSPRFHQLD 62 IDDLQSIRAL72 RDFLRKEYGG82 LDVLVNNAGI92 AFKVADPTPF102 HIQAEVTMKT 112 NFFGTRDVTE123 LLPLIKPQGR133 VVNVSSIMSV143 RALKSCSPEL153 QQKFRSETIT 163 EEELVGLMNK173 FVEDTKKGVH183 QKEGWPSSAY193 GVTKIGVTVL203 SRIHARKLSE 213 QRKGDKILLN223 ACCPGWVRTD233 MAGPKATKSP243 EEGAETPVYL253 ALLPPDAEGP 263 HGQFVSEKRV273 EQW
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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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:37 or .A:38 or .A:41 or .A:61 or .A:62 or .A:63 or .A:64 or .A:89 or .A:90 or .A:91 or .A:92 or .A:112 or .A:137 or .A:138 or .A:139 or .A:193 or .A:197 or .A:227 or .A:228 or .A:229 or .A:230 or .A:232 or .A:233 or .A:234 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.267
GLY12
4.002
ASN13
2.780
LYS14
3.507
GLY15
3.337
ILE16
2.797
GLY17
4.365
ARG37
2.816
ASP38
4.674
ARG41
2.785
LEU61
3.354
ASP62
2.983
ILE63
2.980
ASP64
3.414
ASN89
2.741
ALA90
3.502
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-OL | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with Hydroxy-PP | PDB:1WMA | ||||
| Method | X-ray diffraction | Resolution | 1.24 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PE5 or .PE52 or .PE53 or :3PE5;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:96 or .A:141 or .A:144 or .A:191 or .A:193 or .A:229 or .A:234 or .A:235 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with Hydroxy-PP | PDB:1WMA | ||||
| Method | X-ray diffraction | Resolution | 1.24 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:121 or .A:122 or .A:125 or .A:126 or .A:164 or .A:165 or .A:207 or .A:210 or .A:211 or .A:214 or .A:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(4-Amino-1-tert-butyl-1H-pyrazolo[3,4-D]pyrimidin-3-YL)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with Hydroxy-PP | PDB:1WMA | ||||
| Method | X-ray diffraction | Resolution | 1.24 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AB3 or .AB32 or .AB33 or :3AB3;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:27 or .A:138 or .A:139 or .A:140 or .A:141 or .A:193 or .A:226 or .A:228 or .A:229 or .A:234 or .A:235 or .A:244; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5r,10s)-5-{[(Carboxymethyl)amino]carbonyl}-7-Oxo-3-Thia-1,6-Diazabicyclo[4.4.1]undecane-10-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with BiGF2. | PDB:2PFG | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [3] |
| PDB Sequence |
GIHVALVTGG
12 NKGIGLAIVR22 DLCRLFSGDV32 VLTARDVTRG42 QAAVQQLQAE52 GLSPRFHQLD 62 IDDLQSIRAL72 RDFLRKEYGG82 LDVLVNNAGI92 AFKVADPTPF102 HIQAEVTMKT 112 NFFGTRDVTE123 LLPLIKPQGR133 VVNVSSIMSV143 RALKSCSPEL153 QQKFRSETIT 163 EEELVGLMNK173 FVEDTKKGVH183 QKEGWPSSAY193 GVTKIGVTVL203 SRIHARKLSE 213 QRKGDKILLN223 ACCPGWVRTD233 MAGPKATKSP243 EEGAETPVYL253 ALLPPDAEGP 263 HGQFVSEKRV273 EQW
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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 .DDD or .DDD2 or .DDD3 or :3DDD;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:139 or .A:141 or .A:144 or .A:193 or .A:229 or .A:234 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-(Hydroxymethyl)-L-cysteine | Ligand Info | |||||
| Structure Description | Crystal structure of human CBR1 in complex with BiGF2. | PDB:2PFG | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [3] |
| PDB Sequence |
GIHVALVTGG
12 NKGIGLAIVR22 DLCRLFSGDV32 VLTARDVTRG42 QAAVQQLQAE52 GLSPRFHQLD 62 IDDLQSIRAL72 RDFLRKEYGG82 LDVLVNNAGI92 AFKVADPTPF102 HIQAEVTMKT 112 NFFGTRDVTE123 LLPLIKPQGR133 VVNVSSIMSV143 RALKSCSPEL153 QQKFRSETIT 163 EEELVGLMNK173 FVEDTKKGVH183 QKEGWPSSAY193 GVTKIGVTVL203 SRIHARKLSE 213 QRKGDKILLN223 ACCPGWVRTD233 MAGPKATKSP243 EEGAETPVYL253 ALLPPDAEGP 263 HGQFVSEKRV273 EQW
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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 .M0H or .M0H2 or .M0H3 or :3M0H;style chemicals stick;color identity;select .A:86 or .A:88 or .A:117 or .A:118 or .A:119 or .A:120 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:134 or .A:136 or .A:203 or .A:204 or .A:207 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-(Hydroxymethyl)glutathione | Ligand Info | |||||
| Structure Description | Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione | PDB:3BHM | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AHE or .AHE2 or .AHE3 or :3AHE;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:96 or .A:102 or .A:105 or .A:109 or .A:141 or .A:190 or .A:191 or .A:192 or .A:193 or .A:234 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human carbonyl reductase 1 is an S-nitrosoglutathione reductase. J Biol Chem. 2008 Dec 19;283(51):35756-62. | ||||
| REF 2 | An unbiased cell morphology-based screen for new, biologically active small molecules. PLoS Biol. 2005 May;3(5):e128. | ||||
| REF 3 | Glutathione traps formaldehyde by formation of a bicyclo[4.4.1]undecane adduct. Org Biomol Chem. 2007 Oct 21;5(20):3363-7. | ||||
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