Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMHIAALHQPSQVQLNQDGNLKHFLTIEGLSKENLTKILDTAQSFLDDNNNLINRPLLEGRTVMNLFFENSTRTRTTFEAAAKRLSANVLNI-DIARSST-SKGETLRDTLWNLEAMAADIFVVRHSSSGAAHFIAKDVCPKVAIINAGDGRHAHPTQAMLDMLTIRREMKKPFEDLSVAIIGDIKHSRVARSDVAALQTLGCKDIRVIAPNTLLPVGF-----SEYGDHVRLFNNMDEGITGCDVIIALRIQNERIDSPALSSQSEFYRMYGLNKERLSLAKPDCIVMHPGPMNRGVEIDSSIADGEQSVILKQVTNGIAVRMAVLALSMQGQLQEQGLIDAIAL
1EKX Chain:B (8-309)--------------------KHIISINDLSRDDLNLVLATAAKLKANPQP----ELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTI-SVISTYVDAIVMRHPQEGAAR-LATEFSGNVPVLNAGDGSNQHPTQTLLDLFTI-QETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDP---SEYANVKAQFVLRASDLHNAKANMKVLHPLP--RVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDL-----------
Receptor file (based on 1EKX) :1EKX_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1EKX
Information :PDB TRANSFERASE 09-MAR-00 XXXX

Ligand:

Ligand pdb file :1EKX_PAL_B_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PAL_B_7
Ligand Type:non-polymer
Ligand Weight:255.121
Ligand Info:N-(PHOSPHONACETYL)-L-ASPARTIC ACID
Cofactor(s):
1EKX/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1EKX_PAL_B_7_Into_1EKX_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.89 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.22 [pKd]
Docking affinity (XScore Software):7.64 [pKd]
Docking affinity (DSX-Score Software):6.33 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir