Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRF----SPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKE-VKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAA-FLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQF-EDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
5N6T Chain:A (27-466)--KFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMR-DIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFARE---------YLPENYKDDMSEIQEKIDFVGLNYYSGHLVK-FDPD-------------APAKVSFV-----ERDLPKTAMGWEIVPEGIYWILKKVKEEY-NPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGL-
Receptor file (based on 5N6T) :5N6T_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5N6T
Information :PDB HYDROLASE 16-FEB-17 XXXX

Ligand:

Ligand pdb file :5N6T_8P2_A_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :8P2_A_7
Ligand Type:non-polymer
Ligand Weight:187.173
Ligand Info:[(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium
Cofactor(s):
5N6T/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5N6T_8P2_A_7_Into_5N6T_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.25 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.13 [pKd]
Docking affinity (XScore Software):5.21 [pKd]
Docking affinity (DSX-Score Software):5.62 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir