Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRF----SPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKE-VKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAA-FLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQF-EDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
2CBV Chain:B (27-466)--KFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMR-DIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFARE---------YLPENYKDDMSEIQEKIDFVGLNYYSGHLVK-FDPD-------------APAKVSFV-----ERDLPKTAMGWEIVPEGIYWILKKVKEEY-NPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGL-
Receptor file (based on 2CBV) :2CBV_CHAIN_B.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :2CBV_CGB_B_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :CGB_B_5
Ligand Type:non-polymer
Ligand Weight:175.184
Ligand Info:CALYSTEGINE B2
Cofactor(s):
2CBV/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2CBV_CGB_B_5_Into_2CBV_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.84 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):1.46 [pKd]
Docking affinity (XScore Software):5.81 [pKd]
Docking affinity (DSX-Score Software):5.58 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir