Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGH---VFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK
3JWK Chain:B (7-166)MRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIFDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKN--PYTYYYHVYEK
Receptor file (based on 3JWK) :3JWK_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3JWK
Information :PDB OXIDOREDUCTASE 18-SEP-09 XXXX

Ligand:

Ligand pdb file :3JWK_5WB_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :5WB_B_6
Ligand Type:non-polymer
Ligand Weight:358.396
Ligand Info:5-[(3S)-3-METHOXY-3-(3,4,5-TRIMETHOXYPHENYL)PROP-1-YN-1-YL]-6-METHYLPYRIMIDINE-2,4-DIAMINE
Cofactor(s):
3JWK/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3JWK_5WB_B_6_Into_3JWK_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.13 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.76 [pKa]
Docking affinity (XScore Software):-7.92 [pKa]
Docking affinity (DSX-Score Software):-5.78 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir