Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
RHOA_HUMAN
Ligand General Information  Top
Ligand Name NADH Ligand Info
Canonical SMILES C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI 1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-N
PubChem Compound ID 439153
Drug Binding Sites of Target  Top
PDB ID: 4XSH      The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-bound state)
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [1]
PDB Sequence
AIRKKLVIVG
12
DGACGKTCLL
22
IVNSKDQFPE
32
VYVPTVFENY
42
VADIEVDGKQ
52

VELALWDTAG
62
QEDYDRLRPL
72
SYPDTDVILM
82
CFSIDSPDSL
92
ENIPEKWTPE
102

VKHFCPNVPI
112
ILVGNKKDLR
122
NDEHTRRELA
132
KMKQEPVKPE
142
EGRDMANRIG
152

AFGYMECSAK
162
TKDGVREVFE
172
MATRAAL
Residue
Distance (Å)
GLU40
3.976
Residue
Distance (Å)
ASN41
2.557
PDB ID: 5BWM      The complex structure of C3cer exoenzyme and GDP bound RhoA (NADH-bound state)
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [1]
PDB Sequence
AIRKKLVIVG
12
DGACGKTCLL
22
IVNSKDQFPE
32
VYVPTVFENY
42
VADIEVDGKQ
52

VELALWDTAG
62
QEDYDRLRPL
72
SYPDTDVILM
82
CFSIDSPDSL
92
ENIPEKWTPE
102

VKHFCPNVPI
112
ILVGNKKDLR
122
NDEHTRRELA
132
KMKQEPVKPE
142
EGRDMANRIG
152

AFGYMECSAK
162
TKDGVREVFE
172
MATRAAL
Residue
Distance (Å)
GLU40
3.341
Residue
Distance (Å)
ASN41
2.972
References  Top
REF 1 Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure. J Biol Chem. 2015 Aug 7;290(32):19423-32.

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