Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96736 | Target Info | |||
| Target Name | Transforming protein RhoA (RHOA) | ||||
| Synonyms | h12; Rho cDNA clone 12; RHO12; ARHA; ARH12 | ||||
| Target Type | Discontinued Target | ||||
| Gene Name | RHOA | ||||
| Biochemical Class | Small GTPase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: NADH | Ligand Info | |||||
| Structure Description | The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-bound state) | PDB:4XSH | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVNSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAAL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Farnesyl | Ligand Info | |||||
| Structure Description | Farnesylated RhoA-GDP in complex with RhoGDI-alpha, lysine acetylated at K178 | PDB:5FR2 | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [2] |
| PDB Sequence |
MAAIRKKLVI
10 VGDGACGKTC20 LLIVFSKDQF30 PEVYVPTVFE40 NYVADIEVDG50 KQVELALWDT 60 AGQEDYDRLR70 PLSYPDTDVI80 LMCFSIDSPD90 SLENIPEKWT100 PEVKHFCPNV 110 PIILVGNKKD120 LRNDEHTRRE130 LAKMKQEPVK140 PEEGRDMANR150 IGAFGYMECS 160 AKTKDGVREV170 FEMATRAALQ180 AKKSGCL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | p190A GAP domain complex with RhoA | PDB:5IRC | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [3] |
| PDB Sequence |
IRKKLVIVGD
13 GACGKTLLIV24 NVYVPTVFEN41 YVADIEVDGK51 QVELALWDTA61 GQEDYDRLRP 71 LSYPDTDVIL81 MCFSIDSPDS91 LENIPEKWTP101 EVKHFCPNVP111 IILVGNKKDL 121 RNDEHTRREL131 AKMKQEPVKP141 EEGRDMANRI151 GAFGYMECSA161 KTKDGVREVF 171 EMATRAALQ
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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 .CSX or .CSX2 or .CSX3 or :3CSX;style chemicals stick;color identity;select .F:17 or .F:18 or .F:19 or .F:21 or .F:22 or .F:23 or .F:24 or .F:25 or .F:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5'-Guanosine-Diphosphate-Monothiophosphate | Ligand Info | |||||
| Structure Description | A Complex between PH Domain of p114RhoGEF and Activated RhoA Bound to a GTP Analog | PDB:6BCB | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [4] |
| PDB Sequence |
MAAIRKKLVI
10 VGDGACGKTC20 LLIVFSKDQF30 PEVYVPTVFE40 NYVADIEVDG50 KQVELALWDT 60 AGQEDYDRLR70 PLSYPDTDVI80 LMCFSIDSPD90 SLENIPEKWT100 PEVKHFCPNV 110 PIILVGNKKD120 LRNDEHTRRE130 LAKMKQEPVK140 PEEGRDMANR150 IGAFGYMECS 160 AKTKDGVREV170 FEMATRAALQ180 A
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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 .GSP or .GSP2 or .GSP3 or :3GSP;style chemicals stick;color identity;select .F:12 or .F:13 or .F:14 or .F:15 or .F:16 or .F:17 or .F:18 or .F:19 or .F:20 or .F:21 or .F:30 or .F:31 or .F:32 or .F:34 or .F:35 or .F:36 or .F:37 or .F:59 or .F:60 or .F:61 or .F:62 or .F:63 or .F:117 or .F:118 or .F:119 or .F:120 or .F:121 or .F:160 or .F:161 or .F:162 or .F:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY12
3.974
ASP13
3.414
GLY14
2.543
ALA15
2.206
CYS16
2.833
GLY17
2.348
LYS18
1.007
THR19
2.106
CYS20
1.972
LEU21
4.262
PHE30
2.445
PRO31
4.610
GLU32
4.742
TYR34
2.228
VAL35
3.973
PRO36
2.903
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Guanosine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of RhoA-GDP with novel Switch I conformation | PDB:6V6U | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | Yes | [5] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVNSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAALQA
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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 .GDP or .GDP2 or .GDP3 or :3GDP;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:34 or .A:35 or .A:36 or .A:59 or .A:63 or .A:118 or .A:119 or .A:120 or .A:121 or .A:159 or .A:160 or .A:161 or .A:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP13
3.789
GLY14
3.824
ALA15
2.762
CYS16
3.239
GLY17
3.036
LYS18
2.755
THR19
2.959
CYS20
2.767
LEU21
4.857
TYR34
3.872
VAL35
4.833
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose | Ligand Info | |||||
| Structure Description | Crystal structure of Yersinia Afp18-modified RhoA | PDB:5A0F | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVFSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAALQ
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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 .NDG or .NDG2 or .NDG3 or :3NDG;style chemicals stick;color identity;select .A:27 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Guanosine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | Structure of hsAnillin bound with RhoA(Q63L) at 2.1 Angstroms resolution | PDB:4XOI | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [7] |
| PDB Sequence |
IRKKLVIVGD
13 GACGKTCLLI23 VNSKDQFPEV33 YVPTVFENYV43 ADIEVDGKQV53 ELALWDTAGL 63 EDYDRLRPLS73 YPDTDVILMC83 FSIDSPDSLE93 NIPEKWTPEV103 KHFCPNVPII 113 LVGNKKDLRN123 DEHTRRELAK133 MKQEPVKPEE143 GRDMANRIGA153 FGYMECSAKT 163 KDGVREVFEM173 ATRAALQ
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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 .GTP or .GTP2 or .GTP3 or :3GTP;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:118 or .A:120 or .A:121 or .A:160 or .A:161 or .A:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY12
4.738
ASP13
3.825
GLY14
3.582
ALA15
2.863
CYS16
3.186
GLY17
3.025
LYS18
2.642
THR19
2.943
CYS20
2.784
LEU21
4.798
PHE30
3.758
PRO31
3.842
GLU32
3.864
TYR34
2.338
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| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Double acetylated RhoGDI-alpha in complex with RhoA-GDP | PDB:5FR1 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [8] |
| PDB Sequence |
IRKKLVIVGD
13 GACGKTCLLI23 VFSKDQFPEV33 YVPTVFENYV43 ADIEVDGKQV53 ELALWDTAGQ 63 EDYDRLRPLS73 YPDTDVILMC83 FSIDSPDSLE93 NIPEKWTPEV103 KHFCPNVPII 113 LVGNKKDLRN123 DEHTRRELAK133 MKQEPVKPEE143 GRDMANRIGA153 FGYMECSAKT 163 KDGVREVFEM173 ATRAALQASG189 CLVL
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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 .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:105 or .A:108 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphoaminophosphonic acid-guanylate ester | Ligand Info | |||||
| Structure Description | Crystal structure of an inactive state of GMPPNP-bound RhoA | PDB:6V6M | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | Yes | [5] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVNSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAALQA
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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 .GNP or .GNP2 or .GNP3 or :3GNP;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:34 or .A:35 or .A:36 or .A:37 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:159 or .A:160 or .A:161 or .A:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY12
4.708
ASP13
3.984
GLY14
3.576
ALA15
2.963
CYS16
3.390
GLY17
3.036
LYS18
2.840
THR19
2.877
CYS20
2.822
LEU21
4.991
TYR34
3.833
VAL35
4.901
PRO36
2.789
THR37
4.774
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin | PDB:6KX3 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [9] |
| PDB Sequence |
AIRKKLVIVG
12 DGAVGKTSLL22 IVFSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYPDTDVI80 LMVFSIDSPD90 SLENIPEKWT100 PEVKHFCPNV110 PIILVGNKKD 120 LRNDEHTRRE130 LAKMKQEPVK140 PEEGRDMANR150 IGAFGYMETS160 AKTKDGVREV 170 FEMATRAALQ180 A
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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 .8ZO or .8ZO2 or .8ZO3 or :38ZO;style chemicals stick;color identity;select .A:7 or .A:9 or .A:11 or .A:58 or .A:60 or .A:75 or .A:77 or .A:80 or .A:102 or .A:103 or .A:106 or .A:107; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{3-[ethyl(Quinolin-2-Yl)amino]phenyl}propanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of the ternary complex between the human RhoA, its inhibitor and the DH/PH domain of human ARHGEF11 | PDB:5JHH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVFSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAALQ
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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 .RA0 or .RA02 or .RA03 or :3RA0;style chemicals stick;color identity;select .B:13 or .B:14 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:30 or .B:35 or .B:59 or .B:61 or .B:64 or .B:118 or .B:120 or .B:121 or .B:160 or .B:161 or .B:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Trifluoromagnesate(1-) | Ligand Info | |||||
| Structure Description | Crystal structure of RhoA.GDP.MgF3 in complex with GAP domain of ArhGAP20 | PDB:3MSX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [11] |
| PDB Sequence |
IRKKLVIVGD
13 GACGKTCLLI23 VNSKDQFPEV33 YVPTVFENYV43 ADIEVDGKQV53 ELALWDTAGQ 63 EDYDRLRPLS73 YPDTDVILMC83 FSIDSPDSLE93 NIPEKWTPEV103 KHFCPNVPII 113 LVGNKKDLRN123 DEHTRRELAK133 MKQEPVKPEE143 GRDMANRIGA153 FGYMECSAKT 163 KDGVREVFEM173 ATRAALQ
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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 .MGF or .MGF2 or .MGF3 or :3MGF;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:18 or .A:19 or .A:35 or .A:36 or .A:37 or .A:60 or .A:61 or .A:62 or .A:63; 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 | ||||||
| References | Top | ||||
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| REF 1 | Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure. J Biol Chem. 2015 Aug 7;290(32):19423-32. | ||||
| REF 2 | Structural and Mechanistic Insights into the Regulation of the Fundamental Rho Regulator RhoGDI by Lysine Acetylation. J Biol Chem. 2016 Mar 11;291(11):5484-99. | ||||
| REF 3 | Deciphering the Molecular and Functional Basis of RHOGAP Family Proteins: A SYSTEMATIC APPROACH TOWARD SELECTIVE INACTIVATION OF RHO FAMILY PROTEINS. J Biol Chem. 2016 Sep 23;291(39):20353-71. | ||||
| REF 4 | Crystal structures of the PH domains from Lbc family of RhoGEFs bound to activated RhoA GTPase. Data Brief. 2018 Feb 20;17:356-362. | ||||
| REF 5 | Structure of an inactive conformation of GTP-bound RhoA GTPase. Structure. 2021 Jun 3;29(6):553-563.e5. | ||||
| REF 6 | Tyrosine glycosylation of Rho by Yersinia toxin impairs blastomere cell behaviour in zebrafish embryos. Nat Commun. 2015 Jul 20;6:7807. | ||||
| REF 7 | Mechanistic insights into the anchorage of the contractile ring by anillin and Mid1. Dev Cell. 2015 May 26;33(4):413-26. | ||||
| REF 8 | RhoGDIAlpha Acetylation at K127 and K141 Affects Binding toward Nonprenylated RhoA. Biochemistry. 2016 Jan 19;55(2):304-12. | ||||
| REF 9 | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci (Weinh). 2020 May 13;7(14):2000098. | ||||
| REF 10 | Crystallization and preliminary X-ray crystallographic analysis of a small GTPase RhoA bound with its inhibitor and PDZRhoGEF | ||||
| REF 11 | Mechanism of molecular specificity of RhoGAP domains towards small GTPases of RhoA family. | ||||
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