Study : jhp_0658 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NIO_A_2(2XRH) / Model_21(2XRH/A) = [3.6] Download447.7235.21MKKALKILSVGALLFVALNAKDFSKTSDEDLAKMAGVVAPQDIVDYTKELKKRMEKMPEDKRKAFHKQLHEYATKNTDKMTVADFEARQKAIKEALKKGNMEDMDDDFGLRSCKHGKKHKHDKHGKKHGKKHDKDHDDKDHDHHDEDHSDKH
Complex: NIO_A_2(2XRH) / Model_1(2XRH/A) = [3.6] Download451.4435.21MKKALKILSVGALLFVALNAKDFSKTSDEDLAKMAGVVAPQDIVDYTKELKKRMEKMPEDKRKAFHKQLHEYATKNTDKMTVADFEARQKAIKEALKKGNMEDMDDDFGLRSCKHGKKHKHDKHGKKHGKKHDKDHDDKDHDHHDEDHSDKH
Complex: NIO_A_2(2XRH) / Model_48(2XRH/A) = [3.6] Download428.5535.21MKKALKILSVGALLFVALNAKDFSKTSDEDLAKMAGVVAPQDIVDYTKELKKRMEKMPEDKRKAFHKQLHEYATKNTDKMTVADFEARQKAIKEALKKGNMEDMDDDFGLRSCKHGKKHKHDKHGKKHGKKHDKDHDDKDHDHHDEDHSDKH
Consensus
[pKd Mean = 3.60]		-442
(s=10)		35
(s=0)		MKKALKILSVGALLFVALNAKDFSKTSDEDLAKMAGVVAPQDIVDYTKELKKRMEKMPEDKRKAFHKQLHEYATKNTDKMTVADFEARQKAIKEALKKGNMEDMDDDFGLRSCKHGKKHKHDKHGKKHGKKHDKDHDDKDHDHHDEDHSDKH