Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMHIAALHQPSQVQLNQDGNLKHFLTIEGLSKENLTKILDTAQSFLDDNNNLINRPLLEGRTVMNLFFENSTRTRTTFEAAAKRLSANVLNI-DIARSST-SKGETLRDTLWNLEAMAADIFVVRHSSSGAAHFIAKDVCPKVAIINAGDGRHAHPTQAMLDMLTIRREMKKPFEDLSVAIIGDIKHSRVARSDVAALQTLGCKDIRVIAPNTLLPVGF-----SEYGDHVRLFNNMDEGITGCDVIIALRIQNERIDSPALSSQSEFYRMYGLNKERLSLAKPDCIVMHPGPMNRGVEIDSSIADGEQSVILKQVTNGIAVRMAVLALSMQGQLQEQGLIDAIAL
2H3E Chain:A (7-308)--------------------KHIISINDLSRDDLNLVLATAAKLKANPQP----ELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTI-SVISTYVDAIVMRHPQEGAAR-LATEFSGNVPVLNAGDGSNQHPTQTLLDLFTI-QETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDP---SEYANVKAQFVLRASDLHNAKANMKVLHPLP--RVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDL-----------
Receptor file (based on 2H3E) :2H3E_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2H3E
Information :PDB TRANSFERASE 22-MAY-06 XXXX

Ligand:

Ligand pdb file :2H3E_6PR_A_8.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :6PR_A_8
Ligand Type:non-polymer
Ligand Weight:254.136
Ligand Info:(S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID
Cofactor(s):
2H3E/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2H3E_6PR_A_8_Into_2H3E_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.91 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.62 [pKd]
Docking affinity (XScore Software):7.31 [pKd]
Docking affinity (DSX-Score Software):6.24 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir