Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFD----QLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYS---KFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQ-----RYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
1KOJ Chain:B (18-548)-----------------------EHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPR---VWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAKTAKDWFLLS-AKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLAMLGIWYINCFGCETQAVLPYDQYLHRFAAYFQQGDMESNGKYITKSGARVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMKGKSTEEARKELQAAGKSPEDLMKL--LP-HKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGVVWDINSFDQWGVELGKQLAKKIEPELDGS-SPVTSHDSSTNGLINFI------
Receptor file (based on 1KOJ) :1KOJ_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1KOJ
Information :PDB ISOMERASE 20-DEC-01 XXXX

Ligand:

Ligand pdb file :1KOJ_PAN_B_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PAN_B_3
Ligand Type:non-polymer
Ligand Weight:261.125
Ligand Info:5-PHOSPHO-D-ARABINOHYDROXAMIC ACID
Cofactor(s):
1KOJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1KOJ_PAN_B_3_Into_1KOJ_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.15 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.76 [pKd]
Docking affinity (XScore Software):6.46 [pKd]
Docking affinity (DSX-Score Software):5.19 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir