Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Trifluoromagnesate(1-) | Ligand Info | |||
| Canonical SMILES | [F-].[F-].[F-].[Mg+2] | ||||
| InChI | 1S/3FH.Mg/h3*1H;/q;;;+2/p-3 | ||||
| InChIKey | GJOMWUHGUQLOAC-UHFFFAOYSA-K | ||||
| PubChem Compound ID | 5496785 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1OW3 Crystal Structure of RhoA.GDP.MgF3-in Complex with RhoGAP | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 MATRAALQA
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| PDB ID: 5M6X Crystal Structure of human RhoGAP mutated in its arginine finger (R85A) in complex with RhoA.GDP.MgF3- human | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVNSKDQFPE32 VYVPTVFENY42 VADIEVDGKQ52 VELALWDTAG 62 QEDYDRLRPL72 SYPDTDVILM82 CFSIDSPDSL92 ENIPEKWTPE102 VKHFCPNVPI 112 ILVGNKKDLR122 NDEHTRRELA132 KMKQEPVKPE142 EGRDMANRIG152 AFGYMECSAK 162 TKDGVREVFE172 MATRAALQ
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| PDB ID: 5IRC p190A GAP domain complex with RhoA | ||||||
| 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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| PDB ID: 5HPY Crystal Structure of RhoA.GDP.MgF3-in complex with human Myosin 9b RhoGAP domain | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [4] |
| PDB Sequence |
AIRKKLVIVG
12 DGACGKTCLL22 IVNSKDQFPE32 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 .MGF or .MGF2 or .MGF3 or :3MGF;style chemicals stick;color identity;select .B:12 or .B:13 or .B:14 or .B:15 or .B:18 or .B:19 or .B:35 or .B:36 or .B:37 or .B:60 or .B:61 or .B:62 or .B:63; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3MSX Crystal structure of RhoA.GDP.MgF3 in complex with GAP domain of ArhGAP20 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [5] |
| 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | MgF(3)(-) as a transition state analog of phosphoryl transfer. Chem Biol. 2002 Mar;9(3):375-81. | ||||
| REF 2 | Assessing the Influence of Mutation on GTPase Transition States by Using X-ray Crystallography, (19) F?NMR, and DFT Approaches. Angew Chem Int Ed Engl. 2017 Aug 7;56(33):9732-9735. | ||||
| 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 | Noncanonical Myo9b-RhoGAP Accelerates RhoA GTP Hydrolysis by a Dual-Arginine-Finger Mechanism. J Mol Biol. 2016 Jul 31;428(15):3043-57. | ||||
| REF 5 | Mechanism of molecular specificity of RhoGAP domains towards small GTPases of RhoA family. | ||||
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