Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRF----SPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKE-VKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAA-FLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQF-EDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
2CBU Chain:B (27-466)--KFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMR-DIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFARE---------YLPENYKDDMSEIQEKIDFVGLNYYSGHLVK-FDPD-------------A--KVSFV-----ERDLPKTAMGWEIVPEGIYWILKKVKEEY-NPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGL-
Receptor file (based on 2CBU) :2CBU_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2CBU
Information :PDB HYDROLASE 09-JAN-06 XXXX

Ligand:

Ligand pdb file :2CBU_CTS_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :CTS_B_6
Ligand Type:non-polymer
Ligand Weight:189.211
Ligand Info:CASTANOSPERMINE
Cofactor(s):
2CBU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2CBU_CTS_B_6_Into_2CBU_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.77 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.49 [pKd]
Docking affinity (XScore Software):5.71 [pKd]
Docking affinity (DSX-Score Software):5.58 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir