Study : PA4001 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: NAG_A_2(1QUT) / Model_3(1QUT/A) = [3.1] Download1354.7922.89MKNAMQVLRTWAARGVQWVGVAGVIGLSGAAQAGDYDGSPQVAEFVSEMTRDYGFAGEQLMGLFRDVNRKQSILDAISRPAERVKQWKEYRPIFISDARISRGVDFWNKHAEDLARAEKEYGVPAEIIVSIIGVETFFGRNTGSYRVMDALSTLGFDYPPRADFFRKELREFLLLAREQQVDPLSLTGSYAGAMGLPQFMPSSFRAYAVDFDGDGHINIWSDPTDAIGSVASYFKQHGWVTGEPVVSVAEINDESAESAVTRGVDPTMSLGELRARGWRTHDALRDDQKVTAMRFVGDKGIEYWVGLPNFYVITRYNRSAMYAMAVYQLAGEIARARGAH
Complex: BLG_A_3(1D0L) / Model_7(1D0L/A) = [3.9] Download1794.4722.20MKNAMQVLRTWAARGVQWVGVAGVIGLSGAAQAGDYDGSPQVAEFVSEMTRDYGFAGEQLMGLFRDVNRKQSILDAISRPAERVKQWKEYRPIFISDARISRGVDFWNKHAEDLARAEKEYGVPAEIIVSIIGVETFFGRNTGSYRVMDALSTLGFDYPPRADFFRKELREFLLLAREQQVDPLSLTGSYAGAMGLPQFMPSSFRAYAVDFDGDGHINIWSDPTDAIGSVASYFKQHGWVTGEPVVSVAEINDESAESAVTRGVDPTMSLGELRARGWRTHDALRDDQKVTAMRFVGDKGIEYWVGLPNFYVITRYNRSAMYAMAVYQLAGEIARARGAH
Complex: BLG_A_4(1D0M) / Model_8(1D0M/A) = [5.6] Download1459.2821.73MKNAMQVLRTWAARGVQWVGVAGVIGLSGAAQAGDYDGSPQVAEFVSEMTRDYGFAGEQLMGLFRDVNRKQSILDAISRPAERVKQWKEYRPIFISDARISRGVDFWNKHAEDLARAEKEYGVPAEIIVSIIGVETFFGRNTGSYRVMDALSTLGFDYPPRADFFRKELREFLLLAREQQVDPLSLTGSYAGAMGLPQFMPSSFRAYAVDFDGDGHINIWSDPTDAIGSVASYFKQHGWVTGEPVVSVAEINDESAESAVTRGVDPTMSLGELRARGWRTHDALRDDQKVTAMRFVGDKGIEYWVGLPNFYVITRYNRSAMYAMAVYQLAGEIARARGAH
Consensus
[pKd Mean = 4.20]
-1536
(s=187)
22
(s=0)
MKNAMQVLRTWAARGVQWVGVAGVIGLSGAAQAGDYDGSPQVAEFVSEMTRDYGFAGEQLMGLFRDVNRKQSILDAISRPAERVKQWKEYRPIFISDARISRGVDFWNKHAEDLARAEKEYGVPAEIIVSIIGVETFFGRNTGSYRVMDALSTLGFDYPPRADFFRKELREFLLLAREQQVDPLSLTGSYAGAMGLPQFMPSSFRAYAVDFDGDGHINIWSDPTDAIGSVASYFKQHGWVTGEPVVSVAEINDESAESAVTRGVDPTMSLGELRARGWRTHDALRDDQKVTAMRFVGDKGIEYWVGLPNFYVITRYNRSAMYAMAVYQLAGEIARARGAH