Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSGSTITPWVVGNWKMNPMRANANQLIEEFKQLLQQNQIADENCHVGVAPVSIALTTVQAQLQDAARTVYTVAQDVSRVAGTGAYTGEVSAELLKDSQINFVLVGHSERRDIFGDNVEILKAKLQNALNAGMTVIYCVGESLEQREQGQAEQVVLQQICDIAPVVTAEQWQNQVVIAYEPIWAIGTGKTASPQDAQAMHAKIREGLCQL--TPAGSNIAILYGGSVKAENAVELAACPDINGALVGGASLNAASFYQIVQAFAQSK
1IF2 Chain:A (3-251)---AKPQPIAAANWKCNGTTASIEKLVQVFNEHT-----ISHDVQCVVAPTFVHIPLVQAKLRN--PKYVISAQNAIA--KSGAFTGEVSMPILKDIGVHWVILGHSERRTYYGETDEIVAQKVSEACKQGFMVIACIGETLQQREANQTAKVVLSQTSAIAAKLTKDAWNQ-VVLAYEPVWAIGTGKVATPEQAQEVHLLLRKWVSENIGTDVAAKLRILYGGSVNAANAATLYAKPDINGFLVGGASLKP-EFRDIIDATR---
Receptor file (based on 1IF2) :1IF2_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1IF2
Information :PDB ISOMERASE 12-APR-01 XXXX

Ligand:

Ligand pdb file :1IF2_129_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :129_C_3
Ligand Type:non-polymer
Ligand Weight:169.074
Ligand Info:[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
Cofactor(s):
1IF2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1IF2_129_C_3_Into_1IF2_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.98 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.84 [pKd]
Docking affinity (XScore Software):5.52 [pKd]
Docking affinity (DSX-Score Software):5.00 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir