Study : PF02898_NOS2_RAT (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ARG_B_5(1NOD) / Model_53(1NOD/B) = [3.1] Download13213.1731.43MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL
Complex: 7NI_A_5(1M8E) / Model_2(1M8E/A) = [3.1] Download806.4433.24MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL
Complex: BVF_B_8(3E67) / Model_39(3E67/B) = [3.1] Download596.4933.24MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL
Complex: H4B_A_4(3NW2) / Model_48(3NW2/A) = [3.1] Download588.5319.67MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL
Complex: CLW_B_11(1M8D) / Model_26(1M8D/B) = [3.1] Download734.4433.24MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL
Consensus
[pKd Mean = 3.10]
-3187
(s=5013)
30
(s=5)
MACPWKFLFRVKSYQGDLKEEKDINNNVEKTPGAIPSPTTQDDPKSHKHQNGFPQFLTGTAQNVPESLDKLHVTPSTRPQHVRIKNWGNGEIFHDTLHHKATSDISCKSKLCMGSIMNSKSLTRGPRDKPTPVEELLPQAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARSCSTASEMFQHICRHILYATNSGNIRSAITVFPQRSDGKHDFRIWNSQLIRYAGYQMPDGTIRGDPATLEFTQLCIDLGWKPRYGRFDVLPLVLQAHGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINAAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQDEKLRPRRREIRFTVLVKAVFFASVLMRKVMASRVRATVLFATETGKSEALARDLAALFSYAFNTKVVCMEQYKANTLEEEQLLLVVTSTFGNGDCPSNGQTLKKSLFMMKELGHTFRYAVFGLGSSMYPQFCAFAHDIDQKLSHLGASQLAPTGEGDELSGQEDAFRSWAVQTFRAACETFDVRSKHCIQIPKRYTSNATWEPEQYKLTQSPESLDLNKALSSIHAKNVFTMRLKSLQNLQSEKSSRTTLLVQLTFEGSRGPSYLPGEHLGIFPGNQTALVQGILERVVDCSSPDQTVCLEVLDESGSYWVKDKRLPPCSLRQALTYFLDITTPPTQLQLHKLARFATEETHRQRLEALCQPSEYNDWKFSNNPTFLEVLEEFPSLRVPAAFLLSQLPILKPRYYSISSSQDHTPSEVHLTVAVVTYRTRDGQGPLHHGVCSTWINNLKPEDPVPCFVRSVSGFQLPEDPSQPCILIGPGTGIAPFRSFWQQRLHDSQHRGLKGGRMTLVFGCRHPEEDHLYQEEMQEMVRKGVLFQVHTGYSRLPGKPKVYVQDILQKELADEVFSVLHGEQGHLYVCGDVRMARDVATTLKKLVAAKLNLSEEQVEDYFFQLKSQKRYHEDIFGAVFSYGAKKGNTLEEPKGTRL