Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T11843 | Target Info | |||
| Target Name | Vitamin K epoxide reductase complex 1 (VKORC1) | ||||
| Synonyms | Vitamin K1 2,3-epoxide reductase subunit 1; VKORC1; VKOR; UNQ308/PRO351; MSTP576; MSTP134 | ||||
| Target Type | Successful Target | ||||
| Gene Name | VKORC1 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Warfarin | Ligand Info | |||||
| Structure Description | Human VKOR with warfarin | PDB:6WV3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
KGEELFTGVV
12 PILVELDGDV22 NGHKFSVRGE32 GEGDATNGKL42 TLKFICTTGK52 LPVPWPTLVT 62 TLVQCFSRYP75 DHMKRHDFFK85 SAMPEGYVQE95 RTISFKDDGT105 YKTRAEVKFE 115 GDTLVNRIEL125 KGIDFKEDGN135 ILGHKLEYNS145 TWGSPGWVRL155 ALCLTGLVLS 165 LYALHVKAAR175 ARDRDYRALC185 DVGTAISCSR195 VFSSRWGRGF205 GLVEHVLGQD 215 SILNQSNSIF225 GCIFYTLQLL235 LGCLRTRWAS245 VLMLLSSLVS255 LAGSVYLAWI 265 LFFVLYDFCI275 VCITTYAINV285 SLMWLSFRKV295 QENSHNVYIT305 ADKQKNGIKA 315 NFKIRHNVED325 GSVQLADHYQ335 QNTPIGDGPV345 LLPDNHYLST355 QSVLSKDPNE 365 KRDHMVLLEF375 VTAAGITHHH385
|
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|
|
LEU164
4.218
SER165
4.752
ALA168
3.667
VAL196
3.542
PHE197
3.701
SER199
3.864
TRP201
3.714
GLY202
3.730
PHE205
3.760
ASN222
2.762
SER223
3.938
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phenindione | Ligand Info | |||||
| Structure Description | Human VKOR with phenindione | PDB:6WV6 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
SKGEELFTGV
11 VPILVELDGD21 VNGHKFSVRG31 EGEGDATNGK41 LTLKFICTTG51 KLPVPWPTLV 61 TTLVQCFSRY74 PDHMKRHDFF84 KSAMPEGYVQ94 ERTISFKDDG104 TYKTRAEVKF 114 EGDTLVNRIE124 LKGIDFKEDG134 NILGHKLEYN144 STWGSPGWVR154 LALCLTGLVL 164 SLYALHVKAA174 RARDRDYRAL184 CDVGTAISCS194 RVFSSRWGRG204 FGLVEHVLGQ 214 DSILNQSNSI224 FGCIFYTLQL234 LLGCLRTRWA244 SVLMLLSSLV254 SLAGSVYLAW 264 ILFFVLYDFC274 IVCITTYAIN284 VSLMWLSFRK294 VQENSHNVYI304 TADKQKNGIK 314 ANFKIRHNVE324 DGSVQLADHY334 QQNTPIGDGP344 VLLPDNHYLS354 TQSVLSKDPN 364 EKRDHMVLLE374 FVTAAGITHH384 H
|
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|
|
LEU164
4.012
SER165
3.421
ALA168
3.682
VAL196
2.946
PHE197
2.643
SER199
3.701
TRP201
3.432
GLY202
3.449
ASN222
2.990
SER223
2.886
|
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| Ligand Name: 2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid | Ligand Info | |||||
| Structure Description | Human VKOR with Brodifacoum | PDB:6WVH | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
SKGEELFTGV
11 VPILVELDGD21 VNGHKFSVRG31 EGEGDATNGK41 LTLKFICTTG51 KLPVPWPTLV 61 TTLVQCFSRY74 PDHMKRHDFF84 KSAMPEGYVQ94 ERTISFKDDG104 TYKTRAEVKF 114 EGDTLVNRIE124 LKGIDFKEDG134 NILGHKLEYN144 STWGSPGWVR154 LALCLTGLVL 164 SLYALHVKAA174 RARDRDYRAL184 CDVGTAISCS194 RVFSSRWGRG204 FGLVEHVLGQ 214 DSILNQSNSI224 FGCIFYTLQL234 LLGCLRTRWA244 SVLMLLSSLV254 SLAGSVYLAW 264 ILFFVLYDFC274 IVCITTYAIN284 VSLMWLSFRK294 VQENSHNVYI304 TADKQKNGIK 314 ANFKIRHNVE324 DGSVQLADHY334 QQNTPIGDGP344 VLLPDNHYLS354 TQSVLSKDPN 364 EKRDHMVLLE374 FVTAAGITHH384
|
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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 .CRO or .CRO2 or .CRO3 or :3CRO;style chemicals stick;color identity;select .A:42 or .A:44 or .A:46 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:92 or .A:94 or .A:96 or .A:112 or .A:121 or .A:300 or .A:302 or .A:317 or .A:319 or .A:335 or .A:355 or .A:357 or .A:372 or .A:374; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU42
4.089
LEU44
3.790
PHE46
3.621
LEU60
4.706
VAL61
2.807
THR62
2.967
THR63
3.408
LEU64
1.428
VAL68
1.431
GLN69
3.438
TYR92
4.280
GLN94
2.868
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Brodifacoum | Ligand Info | |||||
| Structure Description | Human VKOR with Brodifacoum | PDB:6WVH | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
SKGEELFTGV
11 VPILVELDGD21 VNGHKFSVRG31 EGEGDATNGK41 LTLKFICTTG51 KLPVPWPTLV 61 TTLVQCFSRY74 PDHMKRHDFF84 KSAMPEGYVQ94 ERTISFKDDG104 TYKTRAEVKF 114 EGDTLVNRIE124 LKGIDFKEDG134 NILGHKLEYN144 STWGSPGWVR154 LALCLTGLVL 164 SLYALHVKAA174 RARDRDYRAL184 CDVGTAISCS194 RVFSSRWGRG204 FGLVEHVLGQ 214 DSILNQSNSI224 FGCIFYTLQL234 LLGCLRTRWA244 SVLMLLSSLV254 SLAGSVYLAW 264 ILFFVLYDFC274 IVCITTYAIN284 VSLMWLSFRK294 VQENSHNVYI304 TADKQKNGIK 314 ANFKIRHNVE324 DGSVQLADHY334 QQNTPIGDGP344 VLLPDNHYLS354 TQSVLSKDPN 364 EKRDHMVLLE374 FVTAAGITHH384
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UA7 or .UA72 or .UA73 or :3UA7;style chemicals stick;color identity;select .A:161 or .A:164 or .A:165 or .A:168 or .A:196 or .A:197 or .A:199 or .A:201 or .A:202 or .A:205 or .A:222 or .A:223 or .A:225 or .A:226 or .A:229 or .A:230 or .A:251 or .A:252 or .A:254 or .A:255 or .A:262 or .A:263 or .A:265 or .A:266 or .A:270 or .A:274 or .A:276 or .A:277 or .A:280 or .A:281 or .A:284; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY161
4.380
LEU164
2.600
SER165
2.880
ALA168
3.476
VAL196
3.113
PHE197
3.094
SER199
3.479
TRP201
3.181
GLY202
3.003
PHE205
2.764
ASN222
3.182
SER223
3.594
PHE225
2.683
GLY226
3.896
PHE229
3.136
TYR230
2.874
|
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| Ligand Name: Chlorophacinone | Ligand Info | |||||
| Structure Description | Human VKOR with Chlorophacinone | PDB:6WV7 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [1] |
| PDB Sequence |
SKGEELFTGV
11 VPILVELDGD21 VNGHKFSVRG31 EGEGDATNGK41 LTLKFICTTG51 KLPVPWPTLV 61 TTLVQCFSRY74 PDHMKRHDFF84 KSAMPEGYVQ94 ERTISFKDDG104 TYKTRAEVKF 114 EGDTLVNRIE124 LKGIDFKEDG134 NILGHKLEYN144 STWGSPGWVR154 LALCLTGLVL 164 SLYALHVKAA174 RARDRDYRAL184 CDVGTAISCS194 RVFSSRWGRG204 FGLVEHVLGQ 214 DSILNQSNSI224 FGCIFYTLQL234 LLGCLRTRWA244 SVLMLLSSLV254 SLAGSVYLAW 264 ILFFVLYDFC274 IVCITTYAIN284 VSLMWLSFRK294 VQENSHNVYI304 TADKQKNGIK 314 ANFKIRHNVE324 DGSVQLADHY334 QQNTPIGDGP344 VLLPDNHYLS354 TQSVLSKDPN 364 EKRDHMVLLE374 FVTAAGITHH384
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UAJ or .UAJ2 or .UAJ3 or :3UAJ;style chemicals stick;color identity;select .A:161 or .A:164 or .A:165 or .A:168 or .A:196 or .A:197 or .A:199 or .A:201 or .A:202 or .A:205 or .A:222 or .A:223 or .A:225 or .A:226 or .A:255 or .A:258 or .A:259 or .A:262 or .A:263 or .A:265 or .A:266 or .A:270 or .A:274 or .A:276 or .A:277 or .A:280 or .A:281 or .A:284; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY161
4.221
LEU164
3.212
SER165
3.071
ALA168
4.196
VAL196
3.120
PHE197
2.850
SER199
3.005
TRP201
3.178
GLY202
3.102
PHE205
3.107
ASN222
2.698
SER223
3.747
PHE225
4.987
GLY226
4.950
|
|||||
| Ligand Name: (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione | Ligand Info | |||||
| Structure Description | Human VKOR C43S mutant with vitamin K1 epoxide | PDB:6WV5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
KGEELFTGVV
12 PILVELDGDV22 NGHKFSVRGE32 GEGDATNGKL42 TLKFICTTGK52 LPVPWPTLVT 62 TLVQCFSRYP75 DHMKRHDFFK85 SAMPEGYVQE95 RTISFKDDGT105 YKTRAEVKFE 115 GDTLVNRIEL125 KGIDFKEDGN135 ILGHKLEYNS145 TWGSPGWVRL155 ALCLTGLVLS 165 LYALHVKAAR175 ARDRDYRSCS194 RVFSSRWGRG204 FGLVEHVLGQ214 DSILNQSNSI 224 FGCIFYTLQL234 LLGCLRTRWA244 SVLMLLSSLV254 SLAGSVYLAW264 ILFFVLYDFC 274 IVCITTYAIN284 VSLMWLSFRK294 VQENSHNVYI304 TADKQKNGIK314 ANFKIRHNVE 324 DGSVQLADHY334 QQNTPIGDGP344 VLLPDNHYLS354 TQSVLSKDPN364 EKRDHMVLLE 374 FVTAAGITHH384
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UAV or .UAV2 or .UAV3 or :3UAV;style chemicals stick;color identity;select .A:161 or .A:164 or .A:165 or .A:168 or .A:196 or .A:197 or .A:199 or .A:201 or .A:202 or .A:205 or .A:222 or .A:223 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:251 or .A:254 or .A:255 or .A:258 or .A:259 or .A:262 or .A:263 or .A:265 or .A:266 or .A:270 or .A:276 or .A:277 or .A:278 or .A:280 or .A:281 or .A:284; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY161
3.853
LEU164
3.604
SER165
2.914
ALA168
3.856
VAL196
2.874
PHE197
4.342
SER199
3.470
TRP201
3.448
GLY202
2.945
PHE205
3.233
ASN222
2.332
SER223
3.388
PHE225
3.053
GLY226
2.636
CYS227
4.954
PHE229
3.291
TYR230
3.398
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation. Science. 2021 Jan 1;371(6524):eabc5667. | ||||
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