Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T61622 | Target Info | |||
| Target Name | Angiotensinogenase renin (REN) | ||||
| Synonyms | Renin; Angiotensinogenase | ||||
| Target Type | Successful Target | ||||
| Gene Name | REN | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Remikiren | Ligand Info | |||||
| Structure Description | Human renin in complex with remikiren | PDB:3D91 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSSLGGQIV177 LGGSDPQHYE187 GNFHYINLIK197 TGVWQIQMKG207 VSVGSSTLLC 217 EDGCLALVDT227 GASYISGSTS237 SIEKLMEALG247 AKKRLFDYVV257 KCNEGPTLPD 267 ISFHLGGKEY277 TLTSADYVFQ287 ESYSSKKLCT297 LAIHAMDIPP307 PTGPTWALGA 317 TFIRKFYTEF327 DRRNNRIGFA337 LARH
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THR18
4.055
GLN19
3.329
VAL36
4.195
ASP38
2.603
GLY40
3.322
SER41
4.520
TYR83
3.513
SER84
2.454
THR85
2.759
PRO118
3.963
PHE119
3.927
LEU121
4.424
ALA122
3.867
|
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| Ligand Name: Aliskiren | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 10 (Aliskiren) | PDB:2V0Z | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSRLYTACVY 52 HKLFDASDSS62 SYKHNGTELT72 LRYSTGTVSG82 FLSQDIITVG92 GITVTQMFGE 103 VTEMPALPFM113 LAEFDGVVGM123 GFIEQAIGRV133 TPIFDNIISQ143 GVLKEDVFSF 153 YYNRDSESQS160D LGGQIVLGGS170 DPQHYEGNFH180 YINLIKTGVW190 QIQMKGVSVG 200 SSTLLCEDGC210 LALVDTGASY220 ISGSTSSIEK230 LMEALGAKKR240 LFDYVVKCNE 251 GPTLPDISFH261 LGGKEYTLTS271 ADYVFQESYS281 SKKLCTLAIH287 AMDIPPPTGP 297 TWALGATFIR307 KFYTEFDRRN317 NRIGFALAR
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THR12
3.251
GLN13
3.340
TYR14
3.013
VAL30
3.493
ASP32
2.710
GLY34
2.984
SER35
3.636
ARG74
2.985
TYR75
3.142
SER76
2.896
THR77
3.862
PRO111
3.893
PHE112
4.479
LEU114
3.738
ALA115
3.811
|
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| Ligand Name: VTP-27999 | Ligand Info | |||||
| Structure Description | Clinically Useful Alkyl Amine Renin Inhibitors | PDB:3Q4B | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [3] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR47 LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF242 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK281B KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
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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 .RX5 or .RX52 or .RX53 or :3RX5;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:287 or .A:289 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.370
GLN13
3.325
TYR14
2.984
VAL30
3.805
ASP32
2.696
GLY34
3.411
SER35
4.396
TYR75
3.591
SER76
2.795
THR77
2.908
PRO111
3.415
PHE112
3.427
LEU114
3.898
|
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| Ligand Name: 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | New Classes of Potent and Bioavailable Human Renin Inhibitors | PDB:3K1W | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSLGGQIVL178 GGSDPQHYEG188 NFHYINLIKT198 GVWQIQMKGV208 SVGSSTLLCE 218 DGCLALVDTG228 ASYISGSTSS238 IEKLMEALGA248 KKRLFDYVVK258 CNEGPTLPDI 268 SFHLGGKEYT278 LTSADYVFQE288 SYSSKKLCTL298 AIHAMDIPPP308 TGPTWALGAT 318 FIRKFYTEFD328 RRNNRIGFAL338 ARH
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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 .BFX or .BFX2 or .BFX3 or :3BFX;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:226 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.757
GLN19
3.779
VAL36
3.805
ASP38
3.031
GLY40
3.456
SER41
3.878
TRP45
3.464
VAL46
3.680
PRO47
3.652
ALA57
4.959
HIS61
3.997
LEU81
3.512
TYR83
3.709
VAL88
4.217
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| Ligand Name: (1r,5s)-7-{4-[3-(2-Chloro-3,6-Difluorophenoxy)propyl]phenyl}-N-Cyclopropyl-N-(2,3-Dichlorobenzyl)-3,9-Diazabicyclo[3.3.1]non-6-Ene-6-Carboxamide | Ligand Info | |||||
| Structure Description | Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | PDB:3G70 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSSLGGQIV177 LGGSDPQHYE187 GNFHYINLIK197 TGVWQIQMKG207 VSVGSSTLLC 217 EDGCLALVDT227 GASYISGSTS237 SIEKLMEALG247 AKKRLFDYVV257 KCNEGPTLPD 267 ISFHLGGKEY277 TLTSADYVFQ287 ESYSSKKLCT297 LAIHAMDIPP307 PTGPTWALGA 317 TFIRKFYTEF327 DRRNNRIGFA337 LARH
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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 .A5T or .A5T2 or .A5T3 or :3A5T;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:226 or .A:228 or .A:229 or .A:230 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR18
4.430
GLN19
3.524
VAL36
3.980
ASP38
2.801
GLY40
3.663
SER41
3.761
TRP45
3.942
VAL46
4.123
PRO47
3.641
ALA57
4.021
HIS61
3.506
LEU81
3.540
TYR83
3.477
VAL88
3.844
VAL111
3.630
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| Ligand Name: (1r,5s)-N-Cyclopropyl-7-{4-[2-(2,6-Dichloro-4-Methylphenoxy)ethoxy]phenyl}-N-(2,3-Dimethylbenzyl)-3,9-Diazabicyclo[3.3.1]non-6-Ene-6-Carboxamide | Ligand Info | |||||
| Structure Description | Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | PDB:3G6Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSSLGG174 QIVLGGSDPQ184 HYEGNFHYIN194 LIKTGVWQIQ204 MKGVSVGSST 214 LLCEDGCLAL224 VDTGASYISG234 STSSIEKLME244 ALGAKKRLFD254 YVVKCNEGPT 264 LPDISFHLGG274 KEYTLTSADY284 VFQESYSSKK294 LCTLAIHAMD304 IPPPTGPTWA 314 LGATFIRKFY324 TEFDRRNNRI334 GFALARH
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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 .A7T or .A7T2 or .A7T3 or :3A7T;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:226 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR18
4.349
GLN19
3.971
VAL36
3.995
ASP38
2.821
GLY40
3.587
SER41
4.065
TRP45
3.510
VAL46
3.689
PRO47
3.754
ALA57
4.803
HIS61
3.463
LEU81
3.363
TYR83
3.947
VAL88
4.373
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| Ligand Name: (2s,4s)-4-Hydroxy-2-(1-Methylethyl)-4-[(4r,13s)-18-[methyl(Methylsulfonyl)amino]-2,15-Dioxo-4-Phenyl-11-Oxa-3,14-Diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-Hexaen-13-Yl]-N-(2-Methylpropyl)butanamide | Ligand Info | |||||
| Structure Description | Potent macrocyclic renin inhibitors | PDB:3OWN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
GNTTSSVILT
10 NYMDTQYYGE20 IGIGTPPQTF30 KVVFDTGSSN40 VWVPSSKCSR50 LYTACVYHKL 60 FDASDSSSYK70 HNGTELTLRY80 STGTVSGFLS90 QDIITVGGIT100 VTQMFGEVTE 110 MPALPFMLAE120 FDGVVGMGFI130 EQAIGRVTPI140 FDNIISQGVL150 KEDVFSFYYN 160 RDSQSLGGQI173 VLGGSDPQHY183 EGNFHYINLI193 KTGVWQIQMK203 GVSVGSSTLL 213 CEDGCLALVD223 TGASYISGST233 SSIEKLMEAL243 GAKKRLFDYV253 VKCNEGPTLP 263 DISFHLGGKE273 YTLTSADYVF283 QESYSSKKLC293 TLAIHAMDIP303 PPTGPTWALG 313 ATFIRKFYTE323 FDRRNNRIGF333 ALAR
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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 .3OX or .3OX2 or .3OX3 or :33OX;style chemicals stick;color identity;select .A:15 or .A:16 or .A:33 or .A:35 or .A:37 or .A:38 or .A:79 or .A:80 or .A:81 or .A:82 or .A:115 or .A:116 or .A:118 or .A:119 or .A:121 or .A:124 or .A:132 or .A:134 or .A:221 or .A:223 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:298 or .A:299 or .A:300 or .A:302 or .A:306 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR15
4.557
GLN16
3.404
VAL33
4.940
ASP35
2.674
GLY37
2.908
SER38
3.953
ARG79
3.708
TYR80
3.333
SER81
3.013
THR82
2.772
PRO115
3.563
PHE116
3.603
LEU118
3.515
ALA119
4.337
PHE121
3.506
VAL124
4.127
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| Ligand Name: (1s,5r)-7-{4-[3-(2-Chloro-3,6-Difluorophenoxy)propyl]phenyl}-N-Cyclopropyl-N-(2,3-Dichlorobenzyl)-3,9-Diazabicyclo[3.3.1]non-6-Ene-6-Carboxamide | Ligand Info | |||||
| Structure Description | Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | PDB:3G72 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSSLGGQIV177 LGGSDPQHYE187 GNFHYINLIK197 TGVWQIQMKG207 VSVGSSTLLC 217 EDGCLALVDT227 GASYISGSTS237 SIEKLMEALG247 AKKRLFDYVV257 KCNEGPTLPD 267 ISFHLGGKEY277 TLTSADYVFQ287 ESYSSKKLCT297 LAIHAMDIPP307 PTGPTWALGA 317 TFIRKFYTEF327 DRRNNRIGFA337 LAR
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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 .A6T or .A6T2 or .A6T3 or :3A6T;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:226 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR18
4.307
GLN19
3.494
VAL36
3.946
ASP38
2.843
GLY40
3.415
SER41
3.772
TRP45
3.619
VAL46
3.908
PRO47
3.599
ALA57
3.892
HIS61
3.221
LEU81
3.359
TYR83
3.471
VAL88
3.912
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| Ligand Name: (3s,4r,5r)-N-Cyclopropyl-N'-[(2r)-1-Ethoxy-4-Methylpentan-2-Yl]-4-Hydroxy-N-[5-(Propan-2-Yl)pyridin-2-Yl]piperidine-3,5-Dicarboxamide | Ligand Info | |||||
| Structure Description | Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors | PDB:4Q1N | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [7] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSRLYTACVY 52 HKLFDASDSS62 SYKHNGTELT72 LRYSTGTVSG82 FLSQDIITVG92 GITVTQMFGE 103 VTEMPALPFM113 LAEFDGVVGM123 GFIEQAIGRV133 TPIFDNIISQ143 GVLKEDVFSF 153 YYNRDQSLGG163 QIVLGGSDPQ173 HYEGNFHYIN183 LIKTGVWQIQ193 MKGVSVGSST 203 LLCEDGCLAL213 VDTGASYISG223 STSSIEKLME233 ALGAKKRLFD244 YVVKCNEGPT 254 LPDISFHLGG264 KEYTLTSADY274 VFQESYSSKK281C LCTLAIHAMD290 IPPPTGPTWA 300 LGATFIRKFY310 TEFDRRNNRI320 GFALAR
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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 .2Y9 or .2Y92 or .2Y93 or :32Y9;style chemicals stick;color identity;select .A:13 or .A:32 or .A:34 or .A:35 or .A:37 or .A:39 or .A:72 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:130 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:291 or .A:292 or .A:295; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN13
4.231
ASP32
2.750
GLY34
3.262
SER35
4.031
ASN37
4.939
TRP39
4.919
THR72
4.984
LEU73
4.098
ARG74
3.340
TYR75
3.383
SER76
2.750
THR77
3.173
PRO111
3.065
PHE112
4.153
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| Ligand Name: 3-{[(4s)-2-Amino-4-Methyl-6-Oxo-4-(Propan-2-Yl)-5,6-Dihydropyrimidin-1(4h)-Yl]methyl}-5-Fluoro-N-[(1s)-1-Phenylethyl]benzamide | Ligand Info | |||||
| Structure Description | Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium | PDB:4S1G | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [8] |
| PDB Sequence |
TLGNTTSSVI
77 LTNYMDTQYY87 GEIGIGTPPQ97 TFKVVFDTGS107 SNVWVPSSKC117 SRLYTACVYH 127 KLFDASDSSS137 YKHNGTELTL147 RYSTGTVSGF157 LSQDIITVGG167 ITVTQMFGEV 177 TEMPALPFML187 AEFDGVVGMG197 FIEQAIGRVT207 PIFDNIISQG217 VLKEDVFSFY 227 YNRDSENSQS237 LGGQIVLGGS247 DPQHYEGNFH257 YINLIKTGVW267 QIQMKGVSVG 277 SSTLLCEDGC287 LALVDTGASY297 ISGSTSSIEK307 LMEALGAKKR317 LFDYVVKCNE 327 GPTLPDISFH337 LGGKEYTLTS347 ADYVFQESYS357 SKKLCTLAIH367 AMDIPPPTGP 377 TWALGATFIR387 KFYTEFDRRN397 NRIGFALAR
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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 .43T or .43T2 or .43T3 or :343T;style chemicals stick;color identity;select .A:84 or .A:85 or .A:102 or .A:104 or .A:106 or .A:107 or .A:111 or .A:149 or .A:150 or .A:151 or .A:184 or .A:185 or .A:187 or .A:188 or .A:190 or .A:193 or .A:292 or .A:294 or .A:295 or .A:296 or .A:367 or .A:369; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR84
3.897
GLN85
3.795
VAL102
4.473
ASP104
2.692
GLY106
3.880
SER107
4.092
TRP111
4.947
TYR149
3.414
SER150
3.530
THR151
3.212
PRO184
3.644
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|||||
| Ligand Name: [7-Benzyl-2-(5-Fluoro-2-Methylphenoxy)-1-Phenyl-1h-Pyrrolo[2,3-C]pyridin-3-Yl](Piperazin-1-Yl)methanone | Ligand Info | |||||
| Structure Description | Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors | PDB:3SFC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSRLYTACVY 52 HKLFDASDSS62 SYKHNGTELT72 LRYSTGTVSG82 FLSQDIITVG92 GITVTQMFGE 103 VTEMPALPFM113 LAEFDGVVGM123 GFIEQAIGRV133 TPIFDNIISQ143 GVLKEDVFSF 153 YYNRDSENSQ160C SLGGQIVLGG169 SDPQHYEGNF179 HYINLIKTGV189 WQIQMKGVSV 199 GSSTLLCEDG209 CLALVDTGAS219 YISGSTSSIE229 KLMEALGAKK239 RLFDYVVKCN 250 EGPTLPDISF260 HLGGKEYTLT270 SADYVFQESY279A SSKKLCTLAI286 HAMDIPPPTG 296 PTWALGATFI306 RKFYTEFDRR316 NNRIGFALAR326
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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 .S53 or .S532 or .S533 or :3S53;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:78 or .A:110 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:240 or .A:242 or .A:243 or .A:244 or .A:287 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR12
4.862
GLN13
3.669
VAL30
3.289
ASP32
2.961
GLY34
4.170
SER35
4.807
TYR75
3.506
SER76
3.415
THR77
2.921
GLY78
4.767
LEU110
3.506
PRO111
3.678
PHE112
3.723
LEU114
3.592
|
|||||
| Ligand Name: Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate | Ligand Info | |||||
| Structure Description | Clinically Useful Alkyl Amine Renin Inhibitors | PDB:3Q5H | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [3] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR47 LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF242 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK281B KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RX6 or .RX62 or .RX63 or :3RX6;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:287 or .A:289 or .A:303; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.514
GLN13
3.309
TYR14
3.018
VAL30
3.762
ASP32
2.772
GLY34
3.348
SER35
4.315
TYR75
3.883
SER76
2.691
THR77
2.904
PRO111
3.630
PHE112
3.608
LEU114
4.158
|
|||||
| Ligand Name: N-[2-({2-Amino-6-Ethyl-5-[4-(3-Methoxypropyl)-2,2-Dimethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-6-Yl]pyrimidin-4-Yl}amino)ethyl]naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Renin Complexed with Inhibitor | PDB:2IL2 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [10] |
| PDB Sequence |
LGNTTSSVIL
7 TNYMDTQYYG17 EIGIGTPPQT27 FKVVFDTGSS37 NVWVPSSKCS47 RLYTACVYHK 57 LFDASDSSSY67 KHNGTELTLR77 YSTGTVSGFL87 SQDIITVGGI97 TVTQMFGEVT 107 EMPALPFMLA117 EFDGVVGMGF127 IEQAIGRVTP137 IFDNIISQGV147 LKEDVFSFYY 157 NRDSENSQSL167 GGQIVLGGSD177 PQHYEGNFHY187 INLIKTGVWQ197 IQMKGVSVGS 207 STLLCEDGCL217 ALVDTGASYI227 SGSTSSIEKL237 MEALGAKKRL247 FDYVVKCNEG 257 PTLPDISFHL267 GGKEYTLTSA277 DYVFQESYSS287 KKLCTLAIHA297 MDIPPPTGPT 307 WALGATFIRK317 FYTEFDRRNN327 RIGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIX or .LIX2 or .LIX3 or :3LIX;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:248 or .A:296 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.230
GLN14
3.105
TYR15
3.357
VAL31
3.491
ASP33
2.634
GLY35
3.652
SER36
4.472
TYR78
3.547
SER79
3.198
THR80
2.979
PRO113
3.621
PHE114
4.064
LEU116
3.696
|
|||||
| Ligand Name: N-Ethyl-4-{[(Furan-2-Yl)methyl]amino}-2-Methyl-N-[(3s)-Piperidin-3-Yl]pyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | PDB:5SY2 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [11] |
| PDB Sequence |
TLGNTTSSVI
11 LTNYMDTQYY21 GEIGIGTPPQ31 TFKVVFDTGS41 SNVWVPSSKC51 SRLYTACVYH 61 KLFDASDSSS71 YKHNGTELTL81 RYSTGTVSGF91 LSQDIITVGG101 ITVTQMFGEV 111 TEMPALPFML121 AEFDGVVGMG131 FIEQAIGRVT141 PIFDNIISQG151 VLKEDVFSFY 161 YNRDSSQSLG173 GQIVLGGSDP183 QHYEGNFHYI193 NLIKTGVWQI203 QMKGVSVGTL 215 LCEDGCLALV225 DTGASYISGS235 TSSIEKLMEA245 LGAKKRLFDY255 VVKCNEGPTL 265 PDISFHLGGK275 EYTLTSADYV285 FQESYSSKKL295 CTLAIHAMDI305 PPPTGPTWAL 315 GATFIRKFYT325 EFDRRNNRIG335 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74V or .74V2 or .74V3 or :374V;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:83 or .A:84 or .A:85 or .A:118 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.076
GLN19
3.853
TYR20
3.536
VAL36
3.397
ASP38
2.794
GLY40
3.717
SER41
4.380
TYR83
3.584
SER84
4.295
THR85
3.350
PRO118
3.951
|
|||||
| Ligand Name: 1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one | Ligand Info | |||||
| Structure Description | crystal structure of renin-pf00257567 complex | PDB:2BKT | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [12] |
| PDB Sequence |
TSSVILTNYM
11 DTQYYGEIGI21 GTPPQTFKVV31 FDTGSSNVWV41 PSSKCSRLYT51 ACVYHKLFDA 61 SDSSSYKHNG71 TELTLRYSTG81 TVSGFLSQDI91 ITVGGITVTQ101 MFGEVTEMPA 111 LPFMLAEFDG121 VVGMGFIEQA131 IGRVTPIFDN141 IISQGVLKED151 VFSFYYNRDS 161 ELGGQIVLGG173 SDPQHYEGNF183 HYINLIKTGV193 WQIQMKGVSV203 GSSTLLCEDG 213 CLALVDTGAS223 YISGSTSSIE233 KLMEALGAKK243 RLFDYVVKCN253 EGPTLPDISF 263 HLGGKEYTLT273 SADYVFQESY283 SSKKLCTLAI293 HAMDIPPPTG303 PTWALGATFI 313 RKFYTEFDRR323 NNRIGFALAR333
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RPF or .RPF2 or .RPF3 or :3RPF;style chemicals stick;color identity;select .A:13 or .A:14 or .A:31 or .A:33 or .A:35 or .A:36 or .A:40 or .A:41 or .A:42 or .A:52 or .A:56 or .A:76 or .A:78 or .A:83 or .A:106 or .A:109 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:219 or .A:221 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
4.683
GLN14
3.442
VAL31
4.239
ASP33
3.045
GLY35
3.661
SER36
3.589
TRP40
3.595
VAL41
4.871
PRO42
3.627
ALA52
4.338
HIS56
3.519
LEU76
4.496
TYR78
3.665
VAL83
3.445
|
|||||
| Ligand Name: (2z,6s)-2-Imino-6-Methyl-3-{3-[(4r)-2-Oxo-4-Phenylpyrrolidin-1-Yl]benzyl}-6-(Propan-2-Yl)tetrahydropyrimidin-4(1h)-One | Ligand Info | |||||
| Structure Description | Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium | PDB:4XX4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
TLGNTTSSVI
77 LTNYMDTQYY87 GEIGIGTPPQ97 TFKVVFDTGS107 SNVWVPSSKC117 SRLYTACVYH 127 KLFDASDSSS137 YKHNGTELTL147 RYSTGTVSGF157 LSQDIITVGG167 ITVTQMFGEV 177 TEMPALPFML187 AEFDGVVGMG197 FIEQAIGRVT207 PIFDNIISQG217 VLKEDVFSFY 227 YNRDSENSQS237 LGGQIVLGGS247 DPQHYEGNFH257 YINLIKTGVW267 QIQMKGVSVG 277 SSTLLCEDGC287 LALVDTGASY297 ISGSTSSIEK307 LMEALGAKKR317 LFDYVVKCNE 327 GPTLPDISFH337 LGGKEYTLTS347 ADYVFQESYS357 SKKLCTLAIH367 AMDIPPPTGP 377 TWALGATFIR387 KFYTEFDRRN397 NRIGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70Y or .70Y2 or .70Y3 or :370Y;style chemicals stick;color identity;select .A:84 or .A:85 or .A:102 or .A:104 or .A:106 or .A:107 or .A:149 or .A:150 or .A:151 or .A:184 or .A:185 or .A:187 or .A:188 or .A:190 or .A:193 or .A:292 or .A:294 or .A:295 or .A:296 or .A:297 or .A:369; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR84
4.059
GLN85
3.657
VAL102
4.039
ASP104
2.830
GLY106
3.923
SER107
4.223
TYR149
3.560
SER150
3.641
THR151
2.986
PRO184
3.426
PHE185
4.165
|
|||||
| Ligand Name: (3r,4r)-3-(Naphthalen-2-Ylmethoxy)-4-Phenylpiperidine | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | PDB:4GJ5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [13] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSLGGQIVL167 GGSDPQHYEG177 NFHYINLIKT187 GVWQIQMKGV197 SVGSSTLLCE 207 DGCLALVDTG217 ASYISGSTSS227 IEKLMEALGA237 KKRLFDYVVK248 CNEGPTLPDI 258 SFHLGGKEYT268 LTSADYVFQE278 SYSSKKLCTL284 AIHAMDIPPP294 TGPTWALGAT 304 FIRKFYTEFD314 RRNNRIGFAL324 AR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LR or .0LR2 or .0LR3 or :30LR;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:73 or .A:75 or .A:77 or .A:78 or .A:79 or .A:80 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.999
GLN13
3.652
VAL30
4.638
ASP32
2.945
GLY34
3.505
SER35
3.924
TRP39
3.451
LEU73
4.985
TYR75
3.521
THR77
3.760
GLY78
3.618
THR79
4.910
|
|||||
| Ligand Name: (3s,5r)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9h-Xanthen-9-Ylmethyl)piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-BCH965 (compound 9) | PDB:4GJC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSRLYTACVY 52 HKLFDASDSS62 SYKHNGTELT72 LRYSTGTVSG82 FLSQDIITVG92 GITVTQMFGE 103 VTEMPALPFM113 LAEFDGVVGM123 GFIEQAIGRV133 TPIFDNIISQ143 GVLKEDVFSF 153 YYNRDSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF242 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK281B KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0MJ or .0MJ2 or .0MJ3 or :30MJ;style chemicals stick;color identity;select .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:289 or .A:290 or .A:291 or .A:292 or .A:295; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
3.636
VAL30
4.389
ASP32
2.672
GLY34
3.475
SER35
4.406
TRP39
4.765
ARG74
3.802
TYR75
3.344
SER76
2.795
THR77
3.053
PRO111
3.749
PHE112
3.965
LEU114
4.496
|
|||||
| Ligand Name: N-Benzyl-3-{[(2z,4s)-2-Imino-4-Methyl-6-Oxo-4-(Propan-2-Yl)tetrahydropyrimidin-1(2h)-Yl]methyl}benzamide | Ligand Info | |||||
| Structure Description | Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium | PDB:4XX3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
TLGNTTSSVI
77 LTNYMDTQYY87 GEIGIGTPPQ97 TFKVVFDTGS107 SNVWVPSSKC117 SRLYTACVYH 127 KLFDASDSSS137 YKHNGTELTL147 RYSTGTVSGF157 LSQDIITVGG167 ITVTQMFGEV 177 TEMPALPFML187 AEFDGVVGMG197 FIEQAIGRVT207 PIFDNIISQG217 VLKEDVFSFY 227 YNRDSENSQS237 LGGQIVLGGS247 DPQHYEGNFH257 YINLIKTGVW267 QIQMKGVSVG 277 SSTLLCEDGC287 LALVDTGASY297 ISGSTSSIEK307 LMEALGAKKR317 LFDYVVKCNE 327 GPTLPDISFH337 LGGKEYTLTS347 ADYVFQESYS357 SKKLCTLAIH367 AMDIPPPTGP 377 TWALGATFIR387 KFYTEFDRRN397 NRIGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70X or .70X2 or .70X3 or :370X;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:102 or .A:104 or .A:106 or .A:107 or .A:149 or .A:150 or .A:151 or .A:185 or .A:190 or .A:193 or .A:228 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:367 or .A:369 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR84
2.984
GLN85
3.654
TYR86
3.315
VAL102
3.419
ASP104
2.792
GLY106
3.880
SER107
4.407
TYR149
3.443
SER150
3.502
THR151
3.044
PHE185
4.563
|
|||||
| Ligand Name: [[[3-(2-Methyl-propane-2-sulfonyl)-1-benzenyl]-2-propyl]-carbonyl-histidyl]-amino-[cyclohexylmethyl]-[2-hydroxy-4-isopropyl]-pentan-5-oic acid butylamide | Ligand Info | |||||
| Structure Description | THE CRYSTAL STRUCTURE OF RECOMBINANT GLYCOSYLATED HUMAN RENIN ALONE AND IN COMPLEX WITH A TRANSITION STATE ANALOG INHIBITOR | PDB:1RNE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
NTTSSVILTN
8 YMDTQYYGEI18 GIGTPPQTFK28 VVFDTGSSNV38 WVPSSKCSRL47A YTACVYHKLF 56 DASDSSSYKH66 NGTELTLRYS76 TGTVSGFLSQ86 DIITVGGITV96 TQMFGEVTEM 107 PALPFMLAEF117 DGVVGMGFIE127 QAIGRVTPIF137 DNIISQGVLK147 EDVFSFYYNR 157 DLGGQIVLGG169 SDPQHYEGNF179 HYINLIKTGV189 WQIQMKGVSV199 GSSTLLCEDG 209 CLALVDTGAS219 YISGSTSSIE229 KLMEALGAKK239 RLFDYVVKCN250 EGPTLPDISF 260 HLGGKEYTLT270 SADYVFQESY280 SSKKLCTLAI286 HAMDIPPPTG296 PTWALGATFI 306 RKFYTEFDRR316 NNRIGFALAR326
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C60 or .C602 or .C603 or :3C60;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:130 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:242 or .A:287 or .A:289 or .A:291 or .A:295 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.442
GLN13
3.363
VAL30
4.166
ASP32
2.677
GLY34
2.830
SER35
3.480
LEU73
4.116
ARG74
3.767
TYR75
3.394
SER76
2.855
THR77
3.203
PRO111
3.817
PHE112
4.225
LEU114
4.121
ALA115
3.930
PHE117
3.803
|
|||||
| Ligand Name: 4-Methoxy-3-(3-Methoxypropoxy)-N-{[(3s,4s)-4-{[(4-Methylphenyl)sulfonyl]amino}pyrrolidin-3-Yl]methyl}-N-(Propan-2-Yl)benzamide | Ligand Info | |||||
| Structure Description | RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR | PDB:4RYC | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [16] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 SRLYTACVYH 53 KLFDASDSSS63 YKHNGTELTL73 RYSTGTVSGF83 LSQDIITVGG93 ITVTQMFGEV 104 TEMPALPFML114 AEFDGVVGMG124 FIEQAIGRVT134 PIFDNIISQG144 VLKEDVFSFY 154 YNRDSQSLGG163 QIVLGGSDPQ173 HYEGNFHYIN183 LIKTGVWQIQ193 MKGVSVGSST 203 LLCEDGCLAL213 VDTGASYISG223 STSSIEKLME233 ALGAKKRLFD244 YVVKCNEGPT 254 LPDISFHLGG264 KEYTLTSADY274 VFQESYSSKK281C LCTLAIHAMD290 IPPPTGPTWA 300 LGATFIRKFY310 TEFDRRNNRI320 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ZK or .3ZK2 or .3ZK3 or :33ZK;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:155 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:291 or .A:295 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.441
GLN13
3.493
TYR14
3.077
VAL30
3.669
ASP32
2.726
GLY34
3.169
SER35
4.303
TRP39
4.478
ARG74
4.695
TYR75
3.576
SER76
2.854
THR77
2.823
PRO111
3.633
PHE112
4.358
LEU114
3.610
|
|||||
| Ligand Name: (2s)-1-(Pyrrolidin-1-Yl)-3-(9h-Thioxanthen-9-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with PKF909-724 (compound 3) | PDB:4GJ8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [14] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSQSLGGQI165 VLGGSDPQHY175 EGNFHYINLI185 KTGVWQIQMK195 GVSVGSSTLL 205 CEDGCLALVD215 TGASYISGST225 SSIEKLMEAL235 GAKKRLFDYV246 VKCNEGPTLP 256 DISFHLGGKE266 YTLTSADYVF276 QESYSSKKLC282 TLAIHAMDIP292 PPTGPTWALG 302 ATFIRKFYTE312 FDRRNNRIGF322 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LU or .0LU2 or .0LU3 or :30LU;style chemicals stick;color identity;select .A:10 or .A:12 or .A:13 or .A:30 or .A:32 or .A:75 or .A:77 or .A:78 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:217 or .A:218 or .A:219 or .A:220 or .A:242 or .A:276 or .A:283 or .A:287; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET10
3.569
THR12
4.096
GLN13
3.780
VAL30
3.793
ASP32
4.031
TYR75
3.818
THR77
3.443
GLY78
4.939
PRO111
3.258
PHE112
3.753
LEU114
3.651
|
|||||
| Ligand Name: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | PDB:3OOT | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [17] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF243 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK279D KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SSR or .SSR2 or .SSR3 or :3SSR;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:78 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:287 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.662
GLN13
3.593
VAL30
3.308
ASP32
2.853
GLY34
4.046
SER35
4.731
TYR75
3.541
SER76
3.762
THR77
2.770
GLY78
4.990
PRO111
4.011
PHE112
4.483
|
|||||
| Ligand Name: N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Chloro-N-Phenylaniline | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | PDB:4GJ6 | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [13] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 STACVYHKLF 56 DASDSSSYKH66 NGTELTLRYS76 TGTVSGFLSQ86 DIITVGGITV96 TQMFGEVTEM 107 PALPFMLAEF117 DGVVGMGFIE127 QAIGRVTPIF137 DNIISQGVLK147 EDVFSFYYNR 157 DSQSLGGQIV166 LGGSDPQHYE176 GNFHYINLIK186 TGVWQIQMKG196 VSVGSSTLLC 206 EDGCLALVDT216 GASYISGSTS226 SIEKLMEALG236 AKKRLFDYVV247 KCNEGPTLPD 257 ISFHLGGKEY267 TLTSADYVFQ277 ESYSSKKLCT283 LAIHAMDIPP293 PTGPTWALGA 303 TFIRKFYTEF313 DRRNNRIGFA323 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LS or .0LS2 or .0LS3 or :30LS;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:110 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:242 or .A:289 or .A:291 or .A:292 or .A:295; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.584
GLN13
3.677
VAL30
4.255
ASP32
2.754
GLY34
3.594
SER35
4.406
TYR75
3.800
SER76
3.473
THR77
3.717
LEU110
4.064
PRO111
3.484
PHE112
3.849
LEU114
3.636
ALA115
3.733
|
|||||
| Ligand Name: (2r)-1-(3,8-Dihydrodibenzo[b,F]pyrrolo[3,4-D]azepin-2(1h)-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with GP055321 (compound 4) | PDB:4GJ9 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [14] |
| PDB Sequence |
LGNTTSSVIL
6 TNYMDTQYYG16 EIGIGTPPQT26 FKVVFDTGSS36 NVWVPSSKCS46 TACVYHKLFD 57 ASDSSSYKHN67 GTELTLRYST77 GTVSGFLSQD87 IITVGGITVT97 QMFGEVTEMP 108 ALPFMLAEFD118 GVVGMGFIEQ128 AIGRVTPIFD138 NIISQGVLKE148 DVFSFYYNRD 158 SSQSLGGQIV166 LGGSDPQHYE176 GNFHYINLIK186 TGVWQIQMKG196 VSVGSSTLLC 206 EDGCLALVDT216 GASYISGSTS226 SIEKLMEALG236 AKKRLFDYVV247 KCNEGPTLPD 257 ISFHLGGKEY267 TLTSADYVFQ277 ESYSSKKLCT283 LAIHAMDIPP293 PTGPTWALGA 303 TFIRKFYTEF313 DRRNNRIGFA323 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0M2 or .0M22 or .0M23 or :30M2;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:39 or .A:75 or .A:77 or .A:78 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:216 or .A:217 or .A:218 or .A:219 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.274
GLN13
3.589
TYR14
2.943
VAL30
3.533
ASP32
4.786
TRP39
4.639
TYR75
3.335
THR77
2.969
GLY78
4.803
PRO111
3.273
PHE112
3.574
|
|||||
| Ligand Name: (2r,4s,5s)-5-Amino-6-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-2-Ethyl-4-Hydroxy-N-[(1r,2s,3s,5s,7s)-5-Hydroxytricyclo[3.3.1.1~3,7~]dec-2-Yl]hexanamide | Ligand Info | |||||
| Structure Description | Human renin in complex with compound 5 | PDB:3VUC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [18] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSENSQ170 SLGGQIVLGG180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV 210 GSSTLLCEDG220 CLALVDTGAS230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN 260 EGPTLPDISF270 HLGGKEYTLT280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG 310 PTWALGATFI320 RKFYTEFDRR330 NNRIGFALAR340
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HHE or .HHE2 or .HHE3 or :3HHE;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:42 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
4.776
GLN19
3.765
VAL36
3.928
ASP38
2.669
GLY40
3.100
SER41
3.540
SER42
4.846
LEU81
4.751
ARG82
3.706
TYR83
3.366
SER84
3.119
THR85
2.514
PRO118
3.432
PHE119
3.300
|
|||||
| Ligand Name: (3s,4s)-4-({[4-Methoxy-3-(3-Methoxypropoxy)benzoyl](Propan-2-Yl)amino}methyl)pyrrolidin-3-Yl Benzylcarbamate | Ligand Info | |||||
| Structure Description | RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR | PDB:4RZ1 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [19] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 SRLYTACVYH 53 KLFDASDSSS63 YKHNGTELTL73 RYSTGTVSGF83 LSQDIITVGG93 ITVTQMFGEV 104 TEMPALPFML114 AEFDGVVGMG124 FIEQAIGRVT134 PIFDNIISQG144 VLKEDVFSFY 154 YNRDSQSLGG163 QIVLGGSDPQ173 HYEGNFHYIN183 LIKTGVWQIQ193 MKGVSVGSST 203 LLCEDGCLAL213 VDTGASYISG223 STSSIEKLME233 ALGAKKRLFD244 YVVKCNEGPT 254 LPDISFHLGG264 KEYTLTSADY274 VFQESYSSKK281C LCTLAIHAMD290 IPPPTGPTWA 300 LGATFIRKFY310 TEFDRRNNRI320 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ZN or .3ZN2 or .3ZN3 or :33ZN;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:155 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:291 or .A:295 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.388
GLN13
3.451
TYR14
3.081
VAL30
3.640
ASP32
2.780
GLY34
3.464
SER35
4.509
TRP39
4.613
ARG74
4.819
TYR75
3.392
SER76
2.811
THR77
2.827
PRO111
3.734
PHE112
4.367
LEU114
3.661
|
|||||
| Ligand Name: (3s,5r)-N-(2,2-Diphenylethyl)-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-AYL747 (compound 5) | PDB:4GJA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [14] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSRLYTACVY 52 HKLFDASDSS62 SYKHNGTELT72 LRYSTGTVSG82 FLSQDIITVG92 GITVTQMFGE 103 VTEMPALPFM113 LAEFDGVVGM123 GFIEQAIGRV133 TPIFDNIISQ143 GVLKEDVFSF 153 YYNRDSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF242 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK281B KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0M3 or .0M32 or .0M33 or :30M3;style chemicals stick;color identity;select .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:289 or .A:290 or .A:291 or .A:292 or .A:295; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
3.548
VAL30
3.905
ASP32
2.800
GLY34
3.568
SER35
4.341
ARG74
4.013
TYR75
3.459
SER76
2.752
THR77
3.675
PRO111
3.725
PHE112
4.495
LEU114
4.335
ALA115
3.955
|
|||||
| Ligand Name: 6-Ethyl-5-[(2s)-1-(3-Methoxypropyl)-2-Phenyl-1,2,3,4-Tetrahydroquinolin-7-Yl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Renin Complexed with Inhibitors | PDB:2IKU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [10] |
| PDB Sequence |
GNTTSSVILT
8 NYMDTQYYGE18 IGIGTPPQTF28 KVVFDTGSSN38 VWVPSSKCSR48 LYTACVYHKL 58 FDASDSSSYK68 HNGTELTLRY78 STGTVSGFLS88 QDIITVGGIT98 VTQMFGEVTE 108 MPALPFMLAE118 FDGVVGMGFI128 EQAIGRVTPI138 FDNIISQGVL148 KEDVFSFYYN 158 RDSENSQSLG168 GQIVLGGSDP178 QHYEGNFHYI188 NLIKTGVWQI198 QMKGVSVGSS 208 TLLCEDGCLA218 LVDTGASYIS228 GSTSSIEKLM238 EALGAKKRLF248 DYVVKCNEGP 258 TLPDISFHLG268 GKEYTLTSAD278 YVFQESYSSK288 KLCTLAIHAM298 DIPPPTGPTW 308 ALGATFIRKF318 YTEFDRRNNR328 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIY or .LIY2 or .LIY3 or :3LIY;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.146
GLN14
3.864
TYR15
4.089
VAL31
3.952
ASP33
2.438
GLY35
3.744
SER36
4.490
TYR78
3.606
SER79
3.042
THR80
3.211
PRO113
3.762
|
|||||
| Ligand Name: [(1s,3r,4s)-3-Amino-4-Hydroxycyclopentyl]{(3r)-3-[(1s)-1-(Biphenyl-2-Yl)-1-Hydroxy-5-Methoxypentyl]piperidin-1-Yl}methanone | Ligand Info | |||||
| Structure Description | Alkyl Amine Renin Inhibitors: Filling S1 from S3 | PDB:3Q3T | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [20] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR47 LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF242 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK281B KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RX0 or .RX02 or .RX03 or :3RX0;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:303; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.263
GLN13
3.510
TYR14
3.073
VAL30
3.987
ASP32
2.447
GLY34
3.702
SER35
4.314
TYR75
3.563
SER76
2.984
THR77
3.752
PRO111
3.418
PHE112
4.206
|
|||||
| Ligand Name: (3s,5r)-N-{[9-(4-Methoxybutyl)-9h-Xanthen-9-Yl]methyl}-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | PDB:4GJD | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [14] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 SRLYTACVYH 53 KLFDASDSSS63 YKHNGTELTL73 RYSTGTVSGF83 LSQDIITVGG93 ITVTQMFGEV 104 TEMPALPFML114 AEFDGVVGMG124 FIEQAIGRVT134 PIFDNIISQG144 VLKEDVFSFY 154 YNRDQSLGGQ164 IVLGGSDPQH174 YEGNFHYINL184 IKTGVWQIQM194 KGVSVGSSTL 204 LCEDGCLALV214 DTGASYISGS224 TSSIEKLMEA234 LGAKKRLFDY245 VVKCNEGPTL 255 PDISFHLGGK265 EYTLTSADYV275 FQESYSSKKL281D CTLAIHAMDI291 PPPTGPTWAL 301 GATFIRKFYT311 EFDRRNNRIG321 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0N0 or .0N02 or .0N03 or :30N0;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:290 or .A:291 or .A:292 or .A:295 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.500
GLN13
3.712
TYR14
3.210
VAL30
3.766
ASP32
2.782
GLY34
3.382
SER35
4.409
TRP39
4.806
ARG74
4.247
TYR75
3.221
SER76
3.093
THR77
3.230
PRO111
3.751
PHE112
3.923
LEU114
4.488
ALA115
4.322
|
|||||
| Ligand Name: N-({(3s,4s)-4-[(Benzylsulfonyl)amino]pyrrolidin-3-Yl}methyl)-4-Methoxy-3-(3-Methoxypropoxy)-N-(Propan-2-Yl)benzamide | Ligand Info | |||||
| Structure Description | RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR | PDB:4RYG | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [16] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 SRLYTACVYH 53 KLFDASDSSS63 YKHNGTELTL73 RYSTGTVSGF83 LSQDIITVGG93 ITVTQMFGEV 104 TEMPALPFML114 AEFDGVVGMG124 FIEQAIGRVT134 PIFDNIISQG144 VLKEDVFSFY 154 YNRDSQSLGG163 QIVLGGSDPQ173 HYEGNFHYIN183 LIKTGVWQIQ193 MKGVSVGSST 203 LLCEDGCLAL213 VDTGASYISG223 STSSIEKLME233 ALGAKKRLFD244 YVVKCNEGPT 254 LPDISFHLGG264 KEYTLTSADY274 VFQESYSSKK281C LCTLAIHAMD290 IPPPTGPTWA 300 LGATFIRKFY310 TEFDRRNNRI320 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ZJ or .3ZJ2 or .3ZJ3 or :33ZJ;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:155 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:291 or .A:292 or .A:295 or .A:303; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.318
GLN13
3.492
TYR14
3.100
VAL30
3.667
ASP32
2.751
GLY34
3.456
SER35
4.213
TRP39
4.671
ARG74
4.519
TYR75
3.359
SER76
3.253
THR77
2.719
PRO111
3.679
PHE112
4.437
LEU114
3.776
ALA115
3.949
|
|||||
| Ligand Name: Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with compound4 | PDB:4PYV | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [7] |
| PDB Sequence |
LGNTTSSVIL
6 TNYMDTQYYG16 EIGIGTPPQT26 FKVVFDTGSS36 NVWVPSSKCS46 RLYTACVYHK 54 LFDASDSSSY64 KHNGTELTLR74 YSTGTVSGFL84 SQDIITVGGI94 TVTQMFGEVT 105 EMPALPFMLA115 EFDGVVGMGF125 IEQAIGRVTP135 IFDNIISQGV145 LKEDVFSFYY 155 NRDSQSLGGQ164 IVLGGSDPQH174 YEGNFHYINL184 IKTGVWQIQM194 KGVSVGSSTL 204 LCEDGCLALV214 DTGASYISGS224 TSSIEKLMEA234 LGAKKRLFDY245 VVKCNEGPTL 255 PDISFHLGGK265 EYTLTSADYV275 FQESYSSKKL281D CTLAIHAMDI291 PPPTGPTWAL 301 GATFIRKFYT311 EFDRRNNRIG321 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XF or .2XF2 or .2XF3 or :32XF;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:128 or .A:130 or .A:215 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.293
GLN13
3.940
VAL30
3.638
ASP32
2.767
GLY34
3.538
SER35
3.173
ARG74
3.523
TYR75
3.069
SER76
3.950
THR77
3.204
PRO111
3.648
|
|||||
| Ligand Name: (3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(3-Methylbutyl)piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Human renin in complex with inhibitor 7 | PDB:3VYE | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [21] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSLGGQ175 IVLGGSDPQH185 YEGNFHYINL195 IKTGVWQIQM205 KGVSVGSSTL 215 LCEDGCLALV225 DTGASYISGS235 TSSIEKLMEA245 LGAKKRLFDY255 VVKCNEGPTL 265 PDISFHLGGK275 EYTLTSADYV285 FQESYSSKKL295 CTLAIHAMDI305 PPPTGPTWAL 315 GATFIRKFYT325 EFDRRNNRIG335 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYE or .VYE2 or .VYE3 or :3VYE;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:226 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
4.976
GLN19
3.637
VAL36
4.396
ASP38
2.796
GLY40
3.072
SER41
3.953
LEU81
4.841
ARG82
3.356
TYR83
3.189
SER84
2.813
THR85
2.594
PRO118
3.680
|
|||||
| Ligand Name: (3s)-N-(9h-Xanthen-9-Ylmethyl)piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | PDB:4GJB | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [14] |
| PDB Sequence |
LTLGNTTSSV
4 ILTNYMDTQY14 YGEIGIGTPP24 QTFKVVFDTG34 SSNVWVPSSK44 CSTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSSQSLGGQ164 IVLGGSDPQH174 YEGNFHYINL184 IKTGVWQIQM194 KGVSVGSSTL 204 LCEDGCLALV214 DTGASYISGS224 TSSIEKLMEA234 LGAKKRLFDY245 VVKCNEGPTL 255 PDISFHLGGK265 EYTLTSADYV275 FQESYSSKKL281D CTLAIHAMDI291 PPPTGPTWAL 301 GATFIRKFYT311 EFDRRNNRIG321 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ME or .0ME2 or .0ME3 or :30ME;style chemicals stick;color identity;select .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Benzyl-1-Phenyl-3-(Piperazin-1-Ylcarbonyl)-1h-Indole | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes | PDB:3OQF | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [17] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF243 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK279D KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S51 or .S512 or .S513 or :3S51;style chemicals stick;color identity;select .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:75 or .A:76 or .A:77 or .A:78 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:287 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
3.440
VAL30
4.078
ASP32
3.102
GLY34
4.059
SER35
4.732
TYR75
3.474
SER76
3.899
THR77
2.442
GLY78
4.863
PRO111
3.676
PHE112
4.899
|
|||||
| Ligand Name: (2s,4s,5s)-5-Amino-N-(3-Amino-2,2-Dimethyl-3-Oxopropyl)-6-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-4-Hydroxy-2-(Propan-2-Yl)hexanamide | Ligand Info | |||||
| Structure Description | Human renin in complex with compound 18 | PDB:3VSX | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [22] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSENSQ170 SLGGQIVLGG180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV 210 GSSTLLCEDG220 CLALVDTGAS230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN 260 EGPTLPDISF270 HLGGKEYTLT280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG 310 PTWALGATFI320 RKFYTEFDRR330 NNRIGFALAR340
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R32 or .R322 or .R323 or :3R32;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:42 or .A:45 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
4.618
GLN19
3.739
VAL36
3.474
ASP38
2.391
GLY40
3.346
SER41
3.398
SER42
4.352
TRP45
4.979
ARG82
3.186
TYR83
3.179
SER84
2.848
THR85
2.763
PRO118
3.492
PHE119
3.270
|
|||||
| Ligand Name: (3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(2,6-Dimethylheptan-4-Yl)piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Human renin in complex with inhibitor 9 | PDB:3VYF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [21] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSSLGG174 QIVLGGSDPQ184 HYEGNFHYIN194 LIKTGVWQIQ204 MKGVSVGSST 214 LLCEDGCLAL224 VDTGASYISG234 STSSIEKLME244 ALGAKKRLFD254 YVVKCNEGPT 264 LPDISFHLGG274 KEYTLTSADY284 VFQESYSSKK294 LCTLAIHAMD304 IPPPTGPTWA 314 LGATFIRKFY324 TEFDRRNNRI334 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYF or .VYF2 or .VYF3 or :3VYF;style chemicals stick;color identity;select .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:42 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.611
VAL36
3.712
ASP38
2.863
GLY40
3.107
SER41
3.453
SER42
4.760
ARG82
3.470
TYR83
3.116
SER84
2.840
THR85
2.615
PRO118
3.664
PHE119
3.475
LEU121
4.125
|
|||||
| Ligand Name: Methyl (3r)-1-[(5s,6s,8r)-5-Amino-9-Butylamino-6-Hydroxy-3,3,8-Trimethyl-9-Oxo-Nonanoyl]-3,4-Dihydro-2h-Quinoline-3-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 3 | PDB:2V16 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR47 LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSESLGGQI165 VLGGSDPQHY175 EGNFHYINLI185 KTGVWQIQMK195 GVSVGSSTLL 205 CEDGCLALVD215 TGASYISGST225 SSIEKLMEAL235 GAKKRLFDYV246 VKCNEGPTLP 256 DISFHLGGKE266 YTLTSADYVF276 QESYSSKKLC282 TLAIHAMDIP292 PPTGPTWALG 302 ATFIRKFYTE312 FDRRNNRIGF322 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C47 or .C472 or .C473 or :3C47;style chemicals stick;color identity;select .C:12 or .C:13 or .C:14 or .C:30 or .C:32 or .C:34 or .C:35 or .C:73 or .C:74 or .C:75 or .C:76 or .C:77 or .C:111 or .C:112 or .C:114 or .C:115 or .C:117 or .C:120 or .C:128 or .C:130 or .C:155 or .C:213 or .C:215 or .C:216 or .C:217 or .C:218 or .C:219 or .C:291 or .C:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.339
GLN13
3.417
TYR14
3.881
VAL30
3.451
ASP32
2.790
GLY34
3.350
SER35
3.363
LEU73
4.640
ARG74
3.092
TYR75
3.029
SER76
3.423
THR77
3.120
PRO111
3.455
PHE112
4.336
LEU114
4.165
|
|||||
| Ligand Name: N-[(2r,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 7 | PDB:2V13 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
NTTSSVILTN
14 YMDTQYYGEI24 GIGTPPQTFK34 VVFDTGSSNV44 WVPSSKCSRL54 YTACVYHKLF 64 DASDSSSYKH74 NGTELTLRYS84 TGTVSGFLSQ94 DIITVGGITV104 TQMFGEVTEM 114 PALPFMLAEF124 DGVVGMGFIE134 QAIGRVTPIF144 DNIISQGVLK154 EDVFSFYYNR 164 DLGGQIVLGG180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV210 GSSTLLCEDG 220 CLALVDTGAS230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN260 EGPTLPDISF 270 HLGGKEYTLT280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG310 PTWALGATFI 320 RKFYTEFDRR330 NNRIGFALAR340
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C40 or .C402 or .C403 or :3C40;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.899
GLN19
3.184
TYR20
2.776
VAL36
3.772
ASP38
2.622
GLY40
3.171
SER41
3.884
LEU81
4.381
ARG82
3.206
TYR83
3.316
SER84
2.862
THR85
2.561
PRO118
3.500
PHE119
4.452
LEU121
4.278
|
|||||
| Ligand Name: N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Methoxy-3-(3-Methoxypropoxy)-N-(Propan-2-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of renin in complex with NVP-BCA079 (compound 12a) | PDB:4GJ7 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
TLGNTTSSVI
5 LTNYMDTQYY15 GEIGIGTPPQ25 TFKVVFDTGS35 SNVWVPSSKC45 SRLYTACVYH 53 KLFDASDSSS63 YKHNGTELTL73 RYSTGTVSGF83 LSQDIITVGG93 ITVTQMFGEV 104 TEMPALPFML114 AEFDGVVGMG124 FIEQAIGRVT134 PIFDNIISQG144 VLKEDVFSFY 154 YNRDQSLGGQ164 IVLGGSDPQH174 YEGNFHYINL184 IKTGVWQIQM194 KGVSVGSSTL 204 LCEDGCLALV214 DTGASYISGS224 TSSIEKLMEA234 LGAKKRLFDY245 VVKCNEGPTL 255 PDISFHLGGK265 EYTLTSADYV275 FQESYSSKKL281D CTLAIHAMDI291 PPPTGPTWAL 301 GATFIRKFYT311 EFDRRNNRIG321 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LT or .0LT2 or .0LT3 or :30LT;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:155 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:289 or .A:291 or .A:292 or .A:295 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
3.305
GLN13
3.437
TYR14
3.043
VAL30
3.582
ASP32
2.631
GLY34
3.479
SER35
4.315
TRP39
4.568
TYR75
3.424
SER76
4.282
THR77
2.826
PRO111
3.730
PHE112
4.367
LEU114
3.676
ALA115
3.704
|
|||||
| Ligand Name: (3s,5r)-5-{[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]methyl}-N-(3-Methylbutyl)piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Human renin in complex with inhibitor 6 | PDB:3VYD | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [21] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSQSLG173 GQIVLGGSDP183 QHYEGNFHYI193 NLIKTGVWQI203 QMKGVSVGSS 213 TLLCEDGCLA223 LVDTGASYIS233 GSTSSIEKLM243 EALGAKKRLF253 DYVVKCNEGP 263 TLPDISFHLG273 GKEYTLTSAD283 YVFQESYSSK293 KLCTLAIHAM303 DIPPPTGPTW 313 ALGATFIRKF323 YTEFDRRNNR333 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYD or .VYD2 or .VYD3 or :3VYD;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:42 or .A:45 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:226 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
4.483
GLN19
3.389
VAL36
4.783
ASP38
2.720
GLY40
2.970
SER41
3.678
SER42
4.983
TRP45
4.952
LEU81
4.923
ARG82
3.542
TYR83
3.231
SER84
2.757
THR85
2.728
|
|||||
| Ligand Name: 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | PDB:3OQK | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [17] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSQSLG162 GQIVLGGSDP172 QHYEGNFHYI182 NLIKTGVWQI192 QMKGVSVGSS 202 TLLCEDGCLA212 LVDTGASYIS222 GSTSSIEKLM232 EALGAKKRLF243 DYVVKCNEGP 253 TLPDISFHLG263 GKEYTLTSAD273 YVFQESYSSK279D KLCTLAIHAM289 DIPPPTGPTW 299 ALGATFIRKF309 YTEFDRRNNR319 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S52 or .S522 or .S523 or :3S52;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:39 or .A:75 or .A:76 or .A:77 or .A:78 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:287 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.701
GLN13
3.425
VAL30
4.398
ASP32
2.835
GLY34
4.228
SER35
4.732
TRP39
4.872
TYR75
3.404
SER76
3.848
THR77
2.574
GLY78
4.943
PRO111
3.870
|
|||||
| Ligand Name: (2s,4s,5s)-5-Amino-N-(3-Amino-2,2-Dimethyl-3-Oxopropyl)-4-Hydroxy-6-{4-[2-(3-Methoxypropoxy)phenyl]-3-Oxopiperazin-1-Yl}-2-(Propan-2-Yl)hexanamide | Ligand Info | |||||
| Structure Description | Human renin in complex with compound 8 | PDB:3VSW | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [22] |
| PDB Sequence |
LTLGNTTSSV
10 ILTNYMDTQY20 YGEIGIGTPP30 QTFKVVFDTG40 SSNVWVPSSK50 CSRLYTACVY 60 HKLFDASDSS70 SYKHNGTELT80 LRYSTGTVSG90 FLSQDIITVG100 GITVTQMFGE 110 VTEMPALPFM120 LAEFDGVVGM130 GFIEQAIGRV140 TPIFDNIISQ150 GVLKEDVFSF 160 YYNRDSENSQ170 SLGGQIVLGG180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV 210 GSSTLLCEDG220 CLALVDTGAS230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN 260 EGPTLPDISF270 HLGGKEYTLT280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG 310 PTWALGATFI320 RKFYTEFDRR330 NNRIGFALAR340
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R31 or .R312 or .R313 or :3R31;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:42 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:137 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.087
GLN19
3.993
TYR20
3.486
VAL36
4.144
ASP38
2.588
GLY40
3.072
SER41
3.493
SER42
4.464
ARG82
3.361
TYR83
3.580
SER84
3.290
THR85
2.679
PRO118
3.709
PHE119
3.805
LEU121
4.141
|
|||||
| Ligand Name: (2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 9 | PDB:2V10 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSESLGGQI176 VLGGSDPQHY186 EGNFHYINLI196 KTGVWQIQMK206 GVSVGSSTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C61 or .C612 or .C613 or :3C61;style chemicals stick;color identity;select .C:18 or .C:19 or .C:20 or .C:36 or .C:38 or .C:40 or .C:41 or .C:45 or .C:82 or .C:83 or .C:84 or .C:85 or .C:118 or .C:119 or .C:121 or .C:122 or .C:124 or .C:126 or .C:127 or .C:135 or .C:137 or .C:162 or .C:224 or .C:226 or .C:227 or .C:228 or .C:229 or .C:230 or .C:305; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.392
GLN19
3.195
TYR20
3.033
VAL36
3.516
ASP38
2.976
GLY40
3.058
SER41
4.079
TRP45
4.080
ARG82
3.256
TYR83
2.899
SER84
3.132
THR85
3.876
PRO118
3.206
PHE119
3.825
LEU121
4.127
|
|||||
| Ligand Name: (2s,4s,5r,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl 1-Benzyl-1h-Indole-3-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 6 | PDB:2V11 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSESLGGQI176 VLGGSDPQHY186 EGNFHYINLI196 KTGVWQIQMK206 GVSVGSSTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C80 or .C802 or .C803 or :3C80;style chemicals stick;color identity;select .C:18 or .C:19 or .C:20 or .C:36 or .C:38 or .C:40 or .C:41 or .C:42 or .C:43 or .C:81 or .C:82 or .C:83 or .C:84 or .C:85 or .C:118 or .C:119 or .C:121 or .C:122 or .C:124 or .C:127 or .C:135 or .C:137 or .C:162 or .C:224 or .C:226 or .C:227 or .C:228 or .C:229 or .C:230 or .C:305 or .C:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.353
GLN19
3.705
TYR20
3.305
VAL36
3.320
ASP38
2.690
GLY40
3.710
SER41
3.479
SER42
3.670
ASN43
3.912
LEU81
4.858
ARG82
3.825
TYR83
3.403
SER84
3.342
THR85
2.712
PRO118
3.828
PHE119
4.123
|
|||||
| Ligand Name: N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Renin with Inhibitor 8 | PDB:2V12 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSESLGGQI176 VLGGSDPQHY186 EGNFHYINLI196 KTGVWQIQMK206 GVSVGSSTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C39 or .C392 or .C393 or :3C39;style chemicals stick;color identity;select .C:18 or .C:19 or .C:20 or .C:36 or .C:38 or .C:40 or .C:41 or .C:42 or .C:43 or .C:45 or .C:81 or .C:82 or .C:83 or .C:84 or .C:85 or .C:118 or .C:119 or .C:121 or .C:122 or .C:124 or .C:127 or .C:135 or .C:136 or .C:137 or .C:162 or .C:224 or .C:226 or .C:227 or .C:228 or .C:229 or .C:230 or .C:305 or .C:309 or .C:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.246
GLN19
3.706
TYR20
3.154
VAL36
3.847
ASP38
2.903
GLY40
3.449
SER41
3.476
SER42
3.513
ASN43
3.580
TRP45
4.922
LEU81
4.771
ARG82
3.557
TYR83
3.284
SER84
2.881
THR85
2.714
PRO118
3.755
PHE119
3.989
|
|||||
| Ligand Name: N-[(Furan-2-Yl)methyl]-2-Phenylquinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | PDB:5SXN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| PDB Sequence |
TLGNTTSSVI
11 LTNYMDTQYY21 GEIGIGTPPQ31 TFKVVFDTGS41 SNVWVPSSKC51 SRLYTACVYH 61 KLFDASDSSS71 YKHNGTELTL81 RYSTGTVSGF91 LSQDIITVGG101 ITVTQMFGEV 111 TEMPALPFML121 AEFDGVVGMG131 FIEQAIGRVT141 PIFDNIISQG151 VLKEDVFSFY 161 YNRDSNSQSL172 GGQIVLGGSD182 PQHYEGNFHY192 INLIKTGVWQ202 IQMKGVSVGT 214 LLCEDGCLAL224 VDTGASYISG234 STSSIEKLME244 ALGAKKRLFD254 YVVKCNEGPT 264 LPDISFHLGG274 KEYTLTSADY284 VFQESYSSKK294 LCTLAIHAMD304 IPPPTGPTWA 314 LGATFIRKFY324 TEFDRRNNRI334 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74U or .74U2 or .74U3 or :374U;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:83 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:227 or .A:228 or .A:229 or .A:230 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(Furan-2-Yl)methyl]-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | PDB:5SY3 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDQSLGGQIV177 LGGSDPQHYE187 GNFHYINLIK197 TGVWQIQMKG207 VSVGSSTLLC 217 EDGCLALVDT227 GASYISGSTS237 SIEKLMEALG247 AKKRLFDYVV257 KCNEGPTLPD 267 ISFHLGGKEY277 TLTSADYVFQ287 ESYSSKKLCT297 LAIHAMDIPP307 PTGPTWALGA 317 TFIRKFYTEF327 DRRNNRIGFA337 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74Z or .74Z2 or .74Z3 or :374Z;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:83 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:227 or .A:228 or .A:229 or .A:230 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,5,8,11,14,17-Hexaoxaoctadecane | Ligand Info | |||||
| Structure Description | Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | PDB:5T4S | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [23] |
| PDB Sequence |
TLGNTTSSVI
11 LTNYMDTQYY21 GEIGIGTPPQ31 TFKVVFDTGS41 SNVWVPSSKC51 SRLYTACVYH 61 KLFDASDSSS71 YKHNGTELTL81 RYSTGTVSGF91 LSQDIITVGG101 ITVTQMFGEV 111 TEMPALPFML121 AEFDGVVGMG131 FIEQAIGRVT141 PIFDNIISQG151 VLKEDVFSFY 161 YNRDSQSLGG174 QIVLGGSDPQ184 HYEGNFHYIN194 LIKTGVWQIQ204 MKGVSVGTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG6 or .PG62 or .PG63 or :3PG6;style chemicals stick;color identity;select .A:19 or .A:36 or .A:38 or .A:83 or .A:85 or .A:117 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:228 or .A:253; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (Azepan-1-Yl)(2-{[(Furan-2-Yl)methyl]amino}-6-Methylpyridin-3-Yl)methanone | Ligand Info | |||||
| Structure Description | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | PDB:5SZ9 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [11] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSQSLGGQI176 VLGGSDPQHY186 EGNFHYINLI196 KTGVWQIQMK206 GVSVGSSTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74Y or .74Y2 or .74Y3 or :374Y;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:45 or .A:83 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:227 or .A:228 or .A:229 or .A:230 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS | PDB:1HRN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [24] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSENSLGGQ164 IVLGGSDPQH174 YEGNFHYINL184 IKTGVWQIQM194 KGVSVGSSTL 204 LCEDGCLALV214 DTGASYISGS224 TSSIEKLMEA234 LGAKKRLFDY245 VVKCNEGPTL 255 PDISFHLGGK265 EYTLTSADYV275 FQESYSSKKL281 CTLAIHAMDI291 PPPTGPTWAL 301 GATFIRKFYT311 EFDRRNNRIG321 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03D or .03D2 or .03D3 or :303D;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:39 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:222 or .A:289 or .A:291 or .A:295 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.859
GLN13
3.487
VAL30
3.998
ASP32
2.876
GLY34
3.361
TRP39
4.602
ARG74
4.664
TYR75
3.461
SER76
3.078
THR77
3.224
PRO111
3.320
PHE112
3.765
LEU114
3.810
|
|||||
| Ligand Name: (3r)-3-[(1s)-4-(Acetylamino)-1-(3-Chlorophenyl)-1-Hydroxybutyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors | PDB:3KM4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [25] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSENSQSLG173 GQIVLGGSDP183 QHYEGNFHYI193 NLIKTGVWQI203 QMKGVSVGSS 213 TLLCEDGCLA223 LVDTGASYIS233 GSTSSIEKLM243 EALGAKKRLF253 DYVVKCNEGP 263 TLPDISFHLG273 GKEYTLTSAD283 YVFQESYSSK293 KLCTLAIHAM303 DIPPPTGPTW 313 ALGATFIRKF323 YTEFDRRNNR333 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .22X or .22X2 or .22X3 or :322X;style chemicals stick;color identity;select .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:83 or .A:85 or .A:117 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:231 or .A:233 or .A:251 or .A:253 or .A:254 or .A:286 or .A:297 or .A:301 or .A:303 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET16
3.150
ASP17
4.625
THR18
3.455
GLN19
3.203
TYR20
2.502
TYR21
4.834
VAL36
3.470
ASP38
2.964
GLY40
3.598
SER41
4.483
TRP45
4.610
TYR83
3.793
THR85
3.560
LEU117
4.550
PRO118
3.209
PHE119
3.351
LEU121
3.633
ALA122
3.662
|
|||||
| Ligand Name: (3r)-3-[(1s)-1-(3-Chlorophenyl)-1-Hydroxy-5-Methoxypentyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human renin complexed with a novel inhibitor | PDB:3GW5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [26] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSENSQSLG173 GQIVLGGSDP183 QHYEGNFHYI193 NLIKTGVWQI203 QMKGVSVGSS 213 TLLCEDGCLA223 LVDTGASYIS233 GSTSSIEKLM243 EALGAKKRLF253 DYVVKCNEGP 263 TLPDISFHLG273 GKEYTLTSAD283 YVFQESYSSK293 KLCTLAIHAM303 DIPPPTGPTW 313 ALGATFIRKF323 YTEFDRRNNR333 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .72X or .72X2 or .72X3 or :372X;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:301 or .A:303 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.277
GLN19
3.558
TYR20
3.247
VAL36
3.417
ASP38
2.803
GLY40
3.776
SER41
4.540
TRP45
4.547
TYR83
3.631
SER84
4.987
THR85
3.508
PRO118
3.504
PHE119
3.421
|
|||||
| Ligand Name: 1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- | Ligand Info | |||||
| Structure Description | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | PDB:5KOT | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [27] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSLGGQIVL178 GGSDPQHYEG188 NFHYINLIKT198 GVWQIQMKGV208 SVGSSTLLCE 218 DGCLALVDTG228 ASYISGSTSS238 IEKLMEALGA248 KKRLFDYVVK258 CNEGPTLPDI 268 SFHLGGKEYT278 LTSADYVFQE288 SYSSKKLCTL298 AIHAMDIPPP308 TGPTWALGAT 318 FIRKFYTEFD328 RRNNRIGFAL338 AR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6VU or .6VU2 or .6VU3 or :36VU;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.250
GLN19
3.384
TYR20
2.826
VAL36
3.635
ASP38
2.717
GLY40
3.464
SER41
4.422
TRP45
4.622
ARG82
4.546
TYR83
3.204
SER84
2.853
THR85
2.775
PRO118
3.522
PHE119
4.080
LEU121
3.812
|
|||||
| Ligand Name: 5-(4-Methoxybutyl)-N-(2-Methylpropyl)-N-[(3s,5r)-5-(Morpholine-4-Carbonyl)piperidin-3-Yl]-1-Phenyl-1h-1,2,3-Triazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | PDB:5TMG | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [28] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSQSLGGQI176 VLGGSDPQHY186 EGNFHYINLI196 KTGVWQIQMK206 GVSVGSSTLL 216 CEDGCLALVD226 TGASYISGST236 SSIEKLMEAL246 GAKKRLFDYV256 VKCNEGPTLP 266 DISFHLGGKE276 YTLTSADYVF286 QESYSSKKLC296 TLAIHAMDIP306 PPTGPTWALG 316 ATFIRKFYTE326 FDRRNNRIGF336 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EK or .7EK2 or .7EK3 or :37EK;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:135 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:303 or .A:305 or .A:309 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.360
GLN19
3.181
TYR20
3.064
VAL36
3.966
ASP38
2.673
GLY40
3.458
SER41
4.282
TRP45
4.804
ARG82
4.559
TYR83
3.174
SER84
2.939
THR85
2.673
PRO118
3.524
PHE119
3.871
LEU121
3.262
|
|||||
| Ligand Name: (2s)-2-[(2-Amino-1,3-Thiazol-4-Yl)methyl]-N~1~-[(1s,2r,3r)-1-(Cyclohexylmethyl)-2,3-Dihydroxy-5-Methylhexyl]-N~4~-[2-(Dimethylamino)-2-Oxoethyl]-N~4~-[(1s)-1-Phenylethyl]butanediamide | Ligand Info | |||||
| Structure Description | CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS | PDB:1BIL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [29] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSESLGGQI165 VLGGSDPQHY175 EGNFHYINLI185 KTGVWQIQMK195 GVSVGSSTLL 205 CEDGCLALVD215 TGASYISGST225 SSIEKLMEAL235 GAKKRLFDYV246 VKCNEGPTLP 256 DISFHLGGKE266 YTLTSADYVF276 QESYSSKKLC282 TLAIHAMDIP292 PPTGPTWALG 302 ATFIRKFYTE312 FDRRNNRIGF322 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0IU or .0IU2 or .0IU3 or :30IU;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:287 or .A:289 or .A:291 or .A:295 or .A:300 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.136
GLN13
4.092
VAL30
4.184
ASP32
2.729
GLY34
3.485
ARG74
4.726
TYR75
3.449
SER76
3.186
THR77
3.112
PRO111
3.230
PHE112
3.964
LEU114
4.125
ALA115
3.990
PHE117
3.415
VAL120
3.909
|
|||||
| Ligand Name: 2-~{tert}-Butyl-4-(3-Methoxypropylamino)-~{n}-(2-Methylpropyl)-~{n}-[(3~{s},5~{r})-5-Morpholin-4-Ylcarbonylpiperidin-3-Yl]pyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | PDB:5KOS | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [30] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSSLGGQIV177 LGGSDPQHYE187 GNFHYINLIK197 TGVWQIQMKG207 VSVGTLLCED 219 GCLALVDTGA229 SYISGSTSSI239 EKLMEALGAK249 KRLFDYVVKC259 NEGPTLPDIS 269 FHLGGKEYTL279 TSADYVFQES289 YSSKKLCTLA299 IHAMDIPPPT309 GPTWALGATF 319 IRKFYTEFDR329 RNNRIGFALA339 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6VS or .6VS2 or .6VS3 or :36VS;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:303 or .A:305 or .A:309 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.365
GLN19
3.590
TYR20
3.071
VAL36
3.585
ASP38
2.771
GLY40
3.430
SER41
4.424
TRP45
4.624
ARG82
4.373
TYR83
3.185
SER84
2.969
THR85
2.959
PRO118
3.460
PHE119
4.158
LEU121
3.826
|
|||||
| Ligand Name: Methyl [(4s)-4-(3'-Ethyl-6-Fluoro[1,1'-Biphenyl]-2-Yl)-4-Hydroxy-4-{(3r)-1-[4-(Methylamino)butanoyl]piperidin-3-Yl}butyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol | PDB:5V8V | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [31] |
| PDB Sequence |
GNTTSSVILT
79 NYMDTQYYGE89 IGIGTPPQTF99 KVVFDTGSSN109 VWVPSSKCSR119 LYTACVYHKL 129 FDASDSSSYK139 HNGTELTLRY149 STGTVSGFLS159 QDIITVGGIT169 VTQMFGEVTE 179 MPALPFMLAE189 FDGVVGMGFI199 EQAIGRVTPI209 FDNIISQGVL219 KEDVFSFYYN 229 RDSENSQSLG239 GQIVLGGSDP249 QHYEGNFHYI259 NLIKTGVWQI269 QMKGVSVGSS 279 TLLCEDGCLA289 LVDTGASYIS299 GSTSSIEKLM309 EALGAKKRLF319 DYVVKCNEGP 329 TLPDISFHLG339 GKEYTLTSAD349 YVFQESYSSK359 KLCTLAIHAM369 DIPPPTGPTW 379 ALGATFIRKF389 YTEFDRRNNR399 IGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .90D or .90D2 or .90D3 or :390D;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:102 or .A:104 or .A:106 or .A:107 or .A:149 or .A:150 or .A:151 or .A:183 or .A:184 or .A:185 or .A:187 or .A:188 or .A:190 or .A:193 or .A:228 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:299 or .A:319 or .A:320 or .A:352 or .A:354 or .A:363 or .A:367 or .A:369 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR84
3.592
GLN85
3.234
TYR86
2.786
VAL102
3.661
ASP104
2.827
GLY106
3.492
SER107
4.331
TYR149
4.109
SER150
3.232
THR151
3.688
LEU183
4.539
PRO184
3.424
PHE185
3.331
LEU187
3.664
ALA188
3.782
PHE190
3.546
VAL193
3.674
|
|||||
| Ligand Name: 1-(4-Methoxybutyl)-N-(2-Methylpropyl)-N-[(3s,5r)-5-(Morpholine-4-Carbonyl)piperidin-3-Yl]-5-Phenyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | PDB:5TMK | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [32] |
| PDB Sequence |
GNTTSSVILT
13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RDSSQSLGGQ175 IVLGGSDPQH185 YEGNFHYINL195 IKTGVWQIQM205 KGVSVGTLLC 217 EDGCLALVDT227 GASYISGSTS237 SIEKLMEALG247 AKKRLFDYVV257 KCNEGPTLPD 267 ISFHLGGKEY277 TLTSADYVFQ287 ESYSSKKLCT297 LAIHAMDIPP307 PTGPTWALGA 317 TFIRKFYTEF327 DRRNNRIGFA337 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EJ or .7EJ2 or .7EJ3 or :37EJ;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:82 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:305 or .A:309 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.352
GLN19
3.228
TYR20
2.882
VAL36
3.749
ASP38
2.772
GLY40
3.492
SER41
4.388
TRP45
4.671
ARG82
4.519
TYR83
3.151
SER84
3.090
THR85
3.034
PRO118
3.580
PHE119
3.687
|
|||||
| Ligand Name: 2-~{tert}-Butyl-4-(Furan-2-Ylmethylamino)-~{n}-(2-Methylpropyl)-~{n}-[(3~{s})-Piperidin-3-Yl]pyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | PDB:5KOQ | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [11] |
| PDB Sequence |
NTTSSVILTN
14 YMDTQYYGEI24 GIGTPPQTFK34 VVFDTGSSNV44 WVPSSKCSRL54 YTACVYHKLF 64 DASDSSSYKH74 NGTELTLRYS84 TGTVSGFLSQ94 DIITVGGITV104 TQMFGEVTEM 114 PALPFMLAEF124 DGVVGMGFIE134 QAIGRVTPIF144 DNIISQGVLK154 EDVFSFYYNR 164 DSENSQSLGG174 QIVLGGSDPQ184 HYEGNFHYIN194 LIKTGVWQIQ204 MKGVSVGSTL 215 LCEDGCLALV225 DTGASYISGS235 TSSIEKLMEA245 LGAKKRLFDY255 VVKCNEGPTL 265 PDISFHLGGK275 EYTLTSADYV285 FQESYSSKKL295 CTLAIHAMDI305 PPPTGPTWAL 315 GATFIRKFYT325 EFDRRNNRIG335 FALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6VR or .6VR2 or .6VR3 or :36VR;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:83 or .A:84 or .A:85 or .A:118 or .A:119 or .A:121 or .A:122 or .A:124 or .A:127 or .A:162 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:303 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18
3.129
GLN19
3.371
TYR20
3.284
VAL36
3.627
ASP38
2.857
GLY40
3.566
SER41
4.337
TRP45
4.523
TYR83
3.801
SER84
3.949
THR85
3.025
PRO118
3.414
PHE119
3.815
|
|||||
| Ligand Name: (2s)-2-[(2-Amino-1,3-Thiazol-4-Yl)methyl]-N~1~-{(1s,2s)-1-(Cyclohexylmethyl)-2-Hydroxy-2-[(3r)-1,5,5-Trimethyl-2-Oxopyrrolidin-3-Yl]ethyl}-N~4~-[2-(Dimethylamino)-2-Oxoethyl]-N~4~-[(1s)-1-Phenylethyl]butanediamide | Ligand Info | |||||
| Structure Description | CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS | PDB:1BIM | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [29] |
| PDB Sequence |
GNTTSSVILT
7 NYMDTQYYGE17 IGIGTPPQTF27 KVVFDTGSSN37 VWVPSSKCSR46A LYTACVYHKL 55 FDASDSSSYK65 HNGTELTLRY75 STGTVSGFLS85 QDIITVGGIT95 VTQMFGEVTE 106 MPALPFMLAE116 FDGVVGMGFI126 EQAIGRVTPI136 FDNIISQGVL146 KEDVFSFYYN 156 RDSESLGGQI165 VLGGSDPQHY175 EGNFHYINLI185 KTGVWQIQMK195 GVSVGSSTLL 205 CEDGCLALVD215 TGASYISGST225 SSIEKLMEAL235 GAKKRLFDYV246 VKCNEGPTLP 256 DISFHLGGKE266 YTLTSADYVF276 QESYSSKKLC282 TLAIHAMDIP292 PPTGPTWALG 302 ATFIRKFYTE312 FDRRNNRIGF322 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QB or .0QB2 or .0QB3 or :30QB;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:74 or .A:75 or .A:76 or .A:77 or .A:111 or .A:112 or .A:114 or .A:115 or .A:117 or .A:120 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:287 or .A:289 or .A:291 or .A:295 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR12
4.357
GLN13
4.251
VAL30
3.947
ASP32
2.758
GLY34
2.977
SER35
4.147
ARG74
4.659
TYR75
3.262
SER76
3.022
THR77
3.203
PRO111
3.387
PHE112
4.070
LEU114
4.421
ALA115
4.051
PHE117
3.361
|
|||||
| Ligand Name: Methyl [(4s)-4-(3'-Ethyl-6-Fluoro[1,1'-Biphenyl]-2-Yl)-4-Hydroxy-4-{(3r)-1-[(Piperidin-4-Yl)acetyl]piperidin-3-Yl}butyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol | PDB:5VPM | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [31] |
| PDB Sequence |
GNTTSSVILT
10 NYMDTQYYGE20 IGIGTPPQTF30 KVVFDTGSSN40 VWVPSSKCSR50 LYTACVYHKL 60 FDASDSSSYK70 HNGTELTLRY80 STGTVSGFLS90 QDIITVGGIT100 VTQMFGEVTE 110 MPALPFMLAE120 FDGVVGMGFI130 EQAIGRVTPI140 FDNIISQGVL150 KEDVFSFYYN 160 RDSESLGGQI173 VLGGSDPQHY183 EGNFHYINLI193 KTGVWQIQMK203 GVSVGSSTLL 213 CEDGCLALVD223 TGASYISGST233 SSIEKLMEAL243 GAKKRLFDYV253 VKCNEGPTLP 263 DISFHLGGKE273 YTLTSADYVF283 QESYSSKKLC293 TLAIHAMDIP303 PPTGPTWALG 313 ATFIRKFYTE323 FDRRNNRIGF333 ALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9G7 or .9G72 or .9G73 or :39G7;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:33 or .A:35 or .A:37 or .A:80 or .A:81 or .A:82 or .A:115 or .A:116 or .A:118 or .A:119 or .A:121 or .A:124 or .A:159 or .A:223 or .A:224 or .A:225 or .A:226 or .A:227 or .A:298 or .A:300 or .A:314; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR15
3.255
GLN16
3.068
TYR17
2.779
VAL33
3.635
ASP35
3.522
GLY37
4.834
TYR80
3.670
SER81
3.373
THR82
3.439
PRO115
3.347
PHE116
3.298
LEU118
3.960
|
|||||
| Ligand Name: Methyl [(4s)-4-{(3r)-1-[(3s)-4-Amino-3-Hydroxybutanoyl]piperidin-3-Yl}-4-(3'-Ethyl-6-Fluoro[1,1'-Biphenyl]-2-Yl)-4-Hydroxybutyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol | PDB:5VRP | ||||
| Method | X-ray diffraction | Resolution | 3.22 Å | Mutation | No | [31] |
| PDB Sequence |
GNTTSSVILT
79 NYMDTQYYGE89 IGIGTPPQTF99 KVVFDTGSSN109 VWVPSSKCSR119 LYTACVYHKL 129 FDASDSSSYK139 HNGTELTLRY149 STGTVSGFLS159 QDIITVGGIT169 VTQMFGEVTE 179 MPALPFMLAE189 FDGVVGMGFI199 EQAIGRVTPI209 FDNIISQGVL219 KEDVFSFYYN 229 RDSSLGGQIV243 LGGSDPQHYE253 GNFHYINLIK263 TGVWQIQMKG273 VSVGSSTLLC 283 EDGCLALVDT293 GASYISGSTS303 SIEKLMEALG313 AKKRLFDYVV323 KCNEGPTLPD 333 ISFHLGGKEY343 TLTSADYVFQ353 ESYSSKKLCT363 LAIHAMDIPP373 PTGPTWALGA 383 TFIRKFYTEF393 DRRNNRIGFA403 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JD or .9JD2 or .9JD3 or :39JD;style chemicals stick;color identity;select .A:82 or .A:84 or .A:85 or .A:86 or .A:102 or .A:104 or .A:106 or .A:107 or .A:149 or .A:150 or .A:151 or .A:183 or .A:184 or .A:185 or .A:187 or .A:188 or .A:190 or .A:193 or .A:228 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:298 or .A:299 or .A:319 or .A:320 or .A:352 or .A:363 or .A:367 or .A:369 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET82
4.703
THR84
3.396
GLN85
3.203
TYR86
2.677
VAL102
3.722
ASP104
2.145
GLY106
4.348
SER107
4.210
TYR149
3.738
SER150
3.258
THR151
3.605
LEU183
4.621
PRO184
3.402
PHE185
4.124
LEU187
3.796
ALA188
3.798
PHE190
3.518
|
|||||
| Ligand Name: (2S)-6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one | Ligand Info | |||||
| Structure Description | Human renin/PF02342674 complex | PDB:2I4Q | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [33] |
| PDB Sequence |
NTTSSVILTN
9 YMDTQYYGEI19 GIGTPPQTFK29 VVFDTGSSNV39 WVPSSKCSRL49 YTACVYHKLF 59 DASDSSSYKH69 NGTELTLRYS79 TGTVSGFLSQ89 DIITVGGITV99 TQMFGEVTEM 109 PALPFMLAEF119 DGVVGMGFIE129 QAIGRVTPIF139 DNIISQGVLK149 EDVFSFYYNR 159 DSENSQSLGG169 QIVLGGSDPQ179 HYEGNFHYIN189 LIKTGVWQIQ199 MKGVSVGSST 209 LLCEDGCLAL219 VDTGASYISG229 STSSIEKLME239 ALGAKKRLFD249 YVVKCNEGPT 259 LPDISFHLGG269 KEYTLTSADY279 VFQESYSSKK289 LCTLAIHAMD299 IPPPTGPTWA 309 LGATFIRKFY319 TEFDRRNNRI329 GFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UA4 or .UA42 or .UA43 or :3UA4;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.357
GLN14
3.301
TYR15
3.320
VAL31
3.673
ASP33
2.760
GLY35
3.713
SER36
4.397
TYR78
3.554
SER79
3.428
THR80
3.211
PRO113
3.802
|
|||||
| Ligand Name: 5-{4-[(3,5-Difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G24 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 LGGQIVLGGS174 DPQHYEGNFH184 YINLIKTGVW194 QIQMKGVSVG204 SSTLLCEDGC 214 LALVDTGASY224 ISGSTSSIEK234 LMEALGAKKR244 LFDYVVKCNE254 GPTLPDISFH 264 LGGKEYTLTS274 ADYVFQESYS284 SKKLCTLAIH294 AMDIPPPTGP304 TWALGATFIR 314 KFYTEFDRRN324 NRIGFALAR
|
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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 .7IG or .7IG2 or .7IG3 or :37IG;style chemicals stick;color identity;select .A:14 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:81 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:219 or .A:221 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 7-(2,4-Diamino-6-ethylpyrimidin-5-YL)-1-(3-methoxypropyl)quinolinium | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G21 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 LGGQIVLGGS174 DPQHYEGNFH184 YINLIKTGVW194 QIQMKGVSVG204 SSTLLCEDGC 214 LALVDTGASY224 ISGSTSSIEK234 LMEALGAKKR244 LFDYVVKCNE254 GPTLPDISFH 264 LGGKEYTLTS274 ADYVFQESYS284 SKKLCTLAIH294 AMDIPPPTGP304 TWALGATFIR 314 KFYTEFDRRN324 NRIGFALAR
|
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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 .L1B or .L1B2 or .L1B3 or :3L1B;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.354
GLN14
3.373
TYR15
3.292
VAL31
3.694
ASP33
2.693
GLY35
3.707
SER36
4.512
TYR78
3.418
SER79
3.225
THR80
3.170
PRO113
3.808
|
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| Ligand Name: N-(Morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-YL)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-EN-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | PDB:2G20 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
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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 .L1A or .L1A2 or .L1A3 or :3L1A;style chemicals stick;color identity;select .A:13 or .A:14 or .A:31 or .A:33 or .A:35 or .A:36 or .A:77 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:219 or .A:221 or .A:223 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:296 or .A:298 or .A:300 or .A:304 or .A:309 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
4.805
GLN14
3.498
VAL31
3.962
ASP33
2.998
GLY35
3.533
SER36
4.916
ARG77
4.670
TYR78
3.193
SER79
3.310
THR80
2.928
PRO113
3.158
PHE114
3.892
LEU116
3.556
ALA117
3.563
PHE119
3.606
|
|||||
| Ligand Name: N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL]ethyl}acetamide | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | PDB:2G1R | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3IG or .3IG2 or .3IG3 or :33IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.434
GLN14
2.985
TYR15
2.653
VAL31
3.639
ASP33
2.551
GLY35
3.470
SER36
4.186
TYR78
3.438
SER79
3.074
THR80
3.230
PRO113
3.716
PHE114
3.978
|
|||||
| Ligand Name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | PDB:2G1S | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IG or .4IG2 or .4IG3 or :34IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.382
GLN14
2.860
TYR15
3.417
VAL31
3.634
ASP33
2.559
GLY35
3.528
SER36
4.447
TYR78
3.533
SER79
3.093
THR80
3.261
PRO113
3.648
|
|||||
| Ligand Name: 6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G1Y | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5IG or .5IG2 or .5IG3 or :35IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.337
GLN14
3.128
TYR15
3.214
VAL31
3.596
ASP33
2.509
GLY35
3.359
SER36
4.205
TYR78
3.448
SER79
3.103
THR80
3.430
PRO113
3.842
PHE114
4.049
|
|||||
| Ligand Name: 6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-YL]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G22 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6IG or .6IG2 or .6IG3 or :36IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:298 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.413
GLN14
3.551
TYR15
3.440
VAL31
3.698
ASP33
2.773
GLY35
3.732
SER36
4.437
TYR78
3.276
SER79
4.010
THR80
3.233
PRO113
3.794
PHE114
3.773
LEU116
4.160
|
|||||
| Ligand Name: 6-Ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-YL]pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G1O | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2IG or .2IG2 or .2IG3 or :32IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.260
GLN14
3.428
TYR15
3.581
VAL31
3.652
ASP33
2.461
GLY35
3.519
SER36
4.320
TYR78
3.519
SER79
3.207
THR80
3.091
PRO113
3.210
|
|||||
| Ligand Name: Methyl (6-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-YL]methoxy}-1H-indol-1-YL)acetate | Ligand Info | |||||
| Structure Description | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | PDB:2G27 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSL 165 GGQIVLGGSD175 PQHYEGNFHY185 INLIKTGVWQ195 IQMKGVSVGS205 STLLCEDGCL 215 ALVDTGASYI225 SGSTSSIEKL235 MEALGAKKRL245 FDYVVKCNEG255 PTLPDISFHL 265 GGKEYTLTSA275 DYVFQESYSS285 KKLCTLAIHA295 MDIPPPTGPT305 WALGATFIRK 315 FYTEFDRRNN325 RIGFALAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LG or .4LG2 or .4LG3 or :34LG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:40 or .A:42 or .A:52 or .A:56 or .A:76 or .A:78 or .A:83 or .A:106 or .A:109 or .A:113 or .A:114 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:157 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:310; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
2.165
GLN14
2.879
TYR15
4.129
VAL31
4.610
ASP33
2.831
GLY35
3.202
SER36
3.838
TRP40
3.401
PRO42
3.373
ALA52
4.046
HIS56
3.541
LEU76
4.398
TYR78
3.998
VAL83
3.544
VAL106
3.439
|
|||||
| Ligand Name: N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-YL]ethyl}acetamide | Ligand Info | |||||
| Structure Description | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring | PDB:2G1N | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [34] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 NSQSLGGQIV172 LGGSDPQHYE182 GNFHYINLIK192 TGVWQIQMKG202 VSVGSSTLLC 212 EDGCLALVDT222 GASYISGSTS232 SIEKLMEALG242 AKKRLFDYVV252 KCNEGPTLPD 262 ISFHLGGKEY272 TLTSADYVFQ282 ESYSSKKLCT292 LAIHAMDIPP302 PTGPTWALGA 312 TFIRKFYTEF322 DRRNNRIGFA332 LAR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IG or .1IG2 or .1IG3 or :31IG;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .A:81 or .A:113 or .A:114 or .A:116 or .A:117 or .A:119 or .A:122 or .A:157 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:298 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR13
3.136
GLN14
3.053
TYR15
3.101
VAL31
3.825
ASP33
2.416
GLY35
3.473
SER36
4.237
TYR78
3.623
SER79
2.941
THR80
3.148
GLY81
4.791
PRO113
3.642
PHE114
4.183
|
|||||
| Ligand Name: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Design and optimization of new piperidines as renin inhibitors | PDB:3OAD | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [35] |
| PDB Sequence |
> Chain A
GNTTSSVILT 13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RD> Chain B SLGGQIVLGG 180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV210 GSSTLLCEDG220 CLALVDTGAS 230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN260 EGPTLPDISF270 HLGGKEYTLT 280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG310 PTWALGATFI320 RKFYTEFDRR 330 NNRIGFALAR340 H
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LPO or .LPO2 or .LPO3 or :3LPO;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:162 or .B:226 or .B:227 or .B:228 or .B:229 or .B:230 or .B:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18[A]
3.276
GLN19[A]
3.536
TYR20[A]
2.966
VAL36[A]
3.609
ASP38[A]
3.006
GLY40[A]
3.383
SER41[A]
3.966
TRP45[A]
3.393
VAL46[A]
3.594
PRO47[A]
3.820
ALA57[A]
4.510
HIS61[A]
3.256
LEU81[A]
4.016
TYR83[A]
3.348
VAL88[A]
4.044
VAL111[A]
3.368
|
|||||
| Ligand Name: (3r,4s)-N-{2-Chloro-5-[(Cyclopropylamino)methyl]benzyl}-N-Cyclopropyl-4-{6-[2-(2,6-Dichloro-4-Methylphenoxy)ethoxy]pyridin-3-Yl}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Design and optimization of new piperidines as renin inhibitors | PDB:3OAG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [35] |
| PDB Sequence |
> Chain A
GNTTSSVILT 13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RD> Chain B SLGGQIVLGG 180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV210 GSSTLLCEDG220 CLALVDTGAS 230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN260 EGPTLPDISF270 HLGGKEYTLT 280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG310 PTWALGATFI320 RKFYTEFDRR 330 NNRIGFALAR340 H
|
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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 .LPQ or .LPQ2 or .LPQ3 or :3LPQ;style chemicals stick;color identity;select .A:18 or .A:19 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .B:226 or .B:228 or .B:229 or .B:230 or .B:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18[A]
3.565
GLN19[A]
4.054
VAL36[A]
3.764
ASP38[A]
3.024
GLY40[A]
3.335
SER41[A]
3.992
TRP45[A]
3.608
VAL46[A]
3.776
PRO47[A]
3.781
HIS61[A]
3.215
LEU81[A]
3.509
TYR83[A]
3.425
VAL88[A]
4.165
VAL111[A]
3.456
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| Ligand Name: (3r,4s)-N-[2-Chloro-5-(3-Methoxypropyl)benzyl]-N-Cyclopropyl-4-{4-[2-(2,6-Dichloro-4-Methylphenoxy)ethoxy]phenyl}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Design and optimisation of new piperidines as renin inhibitors | PDB:3O9L | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [35] |
| PDB Sequence |
> Chain A
GNTTSSVILT 13 NYMDTQYYGE23 IGIGTPPQTF33 KVVFDTGSSN43 VWVPSSKCSR53 LYTACVYHKL 63 FDASDSSSYK73 HNGTELTLRY83 STGTVSGFLS93 QDIITVGGIT103 VTQMFGEVTE 113 MPALPFMLAE123 FDGVVGMGFI133 EQAIGRVTPI143 FDNIISQGVL153 KEDVFSFYYN 163 RD> Chain B SLGGQIVLGG 180 SDPQHYEGNF190 HYINLIKTGV200 WQIQMKGVSV210 GSSTLLCEDG220 CLALVDTGAS 230 YISGSTSSIE240 KLMEALGAKK250 RLFDYVVKCN260 EGPTLPDISF270 HLGGKEYTLT 280 SADYVFQESY290 SSKKLCTLAI300 HAMDIPPPTG310 PTWALGATFI320 RKFYTEFDRR 330 NNRIGFALAR340 H
|
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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 .LPN or .LPN2 or .LPN3 or :3LPN;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:36 or .A:38 or .A:40 or .A:41 or .A:45 or .A:46 or .A:47 or .A:57 or .A:61 or .A:81 or .A:83 or .A:88 or .A:111 or .A:114 or .A:118 or .A:119 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:162 or .B:226 or .B:227 or .B:228 or .B:229 or .B:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR18[A]
3.281
GLN19[A]
4.129
TYR20[A]
3.233
VAL36[A]
3.599
ASP38[A]
3.127
GLY40[A]
3.732
SER41[A]
3.998
TRP45[A]
3.648
VAL46[A]
3.842
PRO47[A]
4.138
ALA57[A]
4.781
HIS61[A]
3.341
LEU81[A]
4.125
TYR83[A]
4.031
VAL88[A]
3.864
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human renin in complex with remikiren | ||||
| REF 2 | Structure-based drug design: the discovery of novel nonpeptide orally active inhibitors of human renin. Chem Biol. 2000 Jul;7(7):493-504. | ||||
| REF 3 | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett. 2011 Aug 9;2(10):747-51. | ||||
| REF 4 | New classes of potent and bioavailable human renin inhibitors. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6762-5. | ||||
| REF 5 | Design and preparation of potent, nonpeptidic, bioavailable renin inhibitors. J Med Chem. 2009 Jun 25;52(12):3689-702. | ||||
| REF 6 | Design and synthesis of potent macrocyclic renin inhibitors. Bioorg Med Chem Lett. 2011 Jan 1;21(1):358-62 | ||||
| REF 7 | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors. ACS Med Chem Lett. 2014 Apr 21;5(7):787-92. | ||||
| REF 8 | Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors. Bioorg Med Chem Lett. 2015 Apr 1;25(7):1592-6. | ||||
| REF 9 | Structure-based optimization of potent 4- and 6-azaindole-3-carboxamides as renin inhibitors. Bioorg Med Chem Lett. 2011 Sep 15;21(18):5480-6. | ||||
| REF 10 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal Biochem. 2007 Jan 1;360(1):30-40. | ||||
| REF 11 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg Med Chem. 2016 Nov 15;24(22):5771-5780. | ||||
| REF 12 | Equipotent activity in both enantiomers of a series of ketopiperazine-based renin inhibitors. Bioorg Med Chem Lett. 2005 May 2;15(9):2371-4. | ||||
| REF 13 | The discovery of novel potent trans-3,4-disubstituted pyrrolidine inhibitors of the human aspartic protease renin from in silico three-dimensional (3D) pharmacophore searches. J Med Chem. 2013 Mar 28;56(6):2207-17. | ||||
| REF 14 | A novel class of oral direct renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J Med Chem. 2013 Mar 28;56(6):2196-206. | ||||
| REF 15 | The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analog inhibitor. J Struct Biol. 1991 Dec;107(3):227-36. | ||||
| REF 16 | trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: prime site exploration using an amino linker. Bioorg Med Chem Lett. 2015 Apr 15;25(8):1782-1786. | ||||
| REF 17 | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors. Bioorg Med Chem Lett. 2010 Nov 1;20(21):6268-72. | ||||
| REF 18 | Discovery of DS-8108b, a Novel Orally Bioavailable Renin Inhibitor. ACS Med Chem Lett. 2012 Aug 18;3(9):754-8. | ||||
| REF 19 | trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: prime site exploration using an oxygen linker. Bioorg Med Chem Lett. 2015 Apr 15;25(8):1787-1791. | ||||
| REF 20 | Biphenyl/diphenyl ether renin inhibitors: filling the S1 pocket of renin via the S3 pocket. Bioorg Med Chem Lett. 2011 Aug 15;21(16):4836-43. | ||||
| REF 21 | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors. Bioorg Med Chem Lett. 2012 Dec 15;22(24):7677-82. | ||||
| REF 22 | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors. Bioorg Med Chem Lett. 2012 Jul 15;22(14):4561-6. | ||||
| REF 23 | Novel approach of fragment-based lead discovery applied to renin inhibitors. Bioorg Med Chem. 2016 Nov 15;24(22):6066-6074. | ||||
| REF 24 | High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors. J Mol Biol. 1995 Jul 7;250(2):211-22. | ||||
| REF 25 | Optimization of orally bioavailable alkyl amine renin inhibitors. Bioorg Med Chem Lett. 2010 Jan 15;20(2):694-9. | ||||
| REF 26 | Design and optimization of renin inhibitors: Orally bioavailable alkyl amines. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3541-5. | ||||
| REF 27 | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor | ||||
| REF 28 | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | ||||
| REF 29 | Crystallographic studies on the binding modes of P2-P3 butanediamide renin inhibitors. J Biol Chem. 1995 Dec 8;270(49):29520-4. | ||||
| REF 30 | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. ACS Med Chem Lett. 2016 Sep 12;7(10):933-938. | ||||
| REF 31 | Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition. Bioorg Med Chem Lett. 2017 Nov 1;27(21):4838-4843. | ||||
| REF 32 | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | ||||
| REF 33 | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem. 2007 Sep 1;15(17):5912-49. | ||||
| REF 34 | Ketopiperazine-based renin inhibitors: optimization of the "C" ring. Bioorg Med Chem Lett. 2006 May 1;16(9):2500-4. | ||||
| REF 35 | Design and optimization of new piperidines as renin inhibitors. Bioorg Med Chem Lett. 2010 Nov 1;20(21):6286-90. | ||||
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