Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTT-----CCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQ---PHVHLGRSLESLRDLT-KKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
2VN9 Chain:A (6-296)----------------------YQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARIC-RLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLL--------ASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVL-------RKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAI----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2VN9) :2VN9_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2VN9
Information :PDB TRANSFERASE 31-JAN-08 XXXX

Ligand:

Ligand pdb file :2VN9_GVD_A_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GVD_A_7
Ligand Type:non-polymer
Ligand Weight:381.439
Ligand Info:[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
Cofactor(s):
2VN9/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2VN9_GVD_A_7_Into_2VN9_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.84 [pKd]
Docking affinity (XScore Software):8.13 [pKd]
Docking affinity (DSX-Score Software):4.30 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir