Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNQNPAAQAGDKVPNMSNARRGETSDDYARHKAAASRAFLENHYQSLLANTRNGVGRAVGPRQKEPSFSDFHLFKCIGRGAFGEVFVCKYKSDKTDTLYALKRLRKSDMITKKQVVHVRSEKDVLAEAAASNPWVVHLYRSFQDSLYLYMVMEYMPGGDMISWLCDKGIFDV--ESTRFYIAELCAAVASVHDMGFVHRDIKPDNILFGESGHIKLSDFGLSKRFVEKRGNLLDYDDPSSSSNGAEASADEKSAYESRTDAPSGSPSGDGAGTGIAHGRVREMFQSIVGSPGYIAPEILLRKP----YGVGCDWWSVGVIMYEMLYGIPPFFSQNPNSTCHKIKNWREHLVFPPQRHIPDDAVDFMKRLICEPEKRM---TYDEICHHDFLK--PMDMNGLLKLQAPYVPALSNRLDTKYFPEIKEPSAPMQQSEEQKVREVDPRGVMFADFRFNYSGDQAGPASA
5HVU Chain:A (54-379)---------------------------------------------NFLSRYKDTINKIRDLRMKA---EDYEVVKVIGRGAFGEVQLVRHKS--TRKVYAMKLLSKFEMIKRSDSAFFWEERDIMA--FANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSN---YDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKE-------------------------------------------------GMVR--CDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEE----------------------------------------
Receptor file (based on 5HVU) :5HVU_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5HVU
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 28-JAN-16 XXXX

Ligand:

Ligand pdb file :5HVU_65R_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :65R_A_3
Ligand Type:non-polymer
Ligand Weight:436.570
Ligand Info:2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
Cofactor(s):
5HVU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5HVU_65R_A_3_Into_5HVU_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.74 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.17 [pKd]
Docking affinity (XScore Software):5.88 [pKd]
Docking affinity (DSX-Score Software):7.53 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir