Sandbox Reserved 467: Difference between revisions
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==BINDING== | ==BINDING== | ||
Binding between CDK3 and inhibitors at the molecular fork require intermolecular hydrogen bonds. They are responsible for specificity and affinity between the protein and its ligand. A common pattern of this is shared with CDK2. At the molecular fork, or where inhibitors and ATP can bind, it is determined so far that an acceptor close to N-H in Leu83 and 1 H-bond donor close to C=O in Glu81 and/or Leu83 are present. | Binding between CDK3 and inhibitors at the molecular fork require intermolecular hydrogen bonds. They are responsible for specificity and affinity between the protein and its ligand. A common pattern of this is shared with CDK2. At the molecular fork, or where inhibitors and ATP can bind, it is determined so far that an acceptor close to N-H in Leu83 and 1 H-bond donor close to C=O in Glu81 and/or Leu83 are present <ref name="model" />. | ||
<scene name='Sandbox_Reserved_467/81_83/1'>intermolecular H-bonding at molecular fork</scene> | <scene name='Sandbox_Reserved_467/81_83/1'>intermolecular H-bonding at molecular fork</scene> | ||
Although specific contact areas are not yet concluded, a high correlation coefficient between CDK-3 and CDK-2 pkd values suggest that CDK-2 inhibitors can also inhibit CDK-3. Pkd values for various known CDK-2 inhibitors with were analyzed in its interaction with CDK-3, and 4 inhibitors were shown to be the best: | Although specific contact areas are not yet concluded, a high correlation coefficient between CDK-3 and CDK-2 pkd values suggest that CDK-2 inhibitors can also inhibit CDK-3. Pkd values for various known CDK-2 inhibitors with were analyzed in its interaction with CDK-3, and 4 inhibitors were shown to be the best<ref name="model" />: | ||
- n-methyl-{4-[2-(7-oxo-6, 7-dihydro-8h-[1,3]thiazolo[5,4-e] indol-8-ylidene) hydrazine]phenyl}methanesulfonamide | - n-methyl-{4-[2-(7-oxo-6, 7-dihydro-8h-[1,3]thiazolo[5,4-e] indol-8-ylidene) hydrazine]phenyl}methanesulfonamide | ||
<ref name="model" /> | |||
- (2r)-1-(dimethylamino)-3-{4-[6-{[2-fluoro-5-(trifluoromethyl)phenyl] amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol | - (2r)-1-(dimethylamino)-3-{4-[6-{[2-fluoro-5-(trifluoromethyl)phenyl] amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol <ref name="model" /> | ||
- (5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(4-methanesulfonylphenyl)amine | - (5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(4-methanesulfonylphenyl)amine | ||
<ref name="model" /> | |||
- din-232306 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl-1h-pyrazolo[3,4-d]pyrimidin-4(5h)-one | - din-232306 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl-1h-pyrazolo[3,4-d]pyrimidin-4(5h)-one<ref name="model" /> | ||
==MOLECULAR DYNAMICS== | ==MOLECULAR DYNAMICS== | ||