Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2IPO
Information :PDB TRANSFERASE 12-OCT-06 XXXX

Ligand:

Ligand pdb file :2IPO_1IP_A_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1IP_A_7
Ligand Type:non-polymer
Ligand Weight:254.136
Ligand Info:N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
Cofactor(s):
2IPO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2IPO_1IP_A_7_Into_2IPO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.29 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.82 [pKd]
Docking affinity (XScore Software):6.85 [pKd]
Docking affinity (DSX-Score Software):6.11 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir