Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNQNPAAQAGDKVPNMSNARRGETSDDYARHKAAASRAFLENHYQSLLANTRNGVGRAVGPRQKEPSFSDFHLFKCIGRGAFGEVFVCKYKSDKTDTLYALKRLRKSDMITKKQVVHVRSEKDVLAEAAASNPWVVHLYRSFQDSLYLYMVMEYMPGGDMISWLCDKGIFDV--ESTRFYIAELCAAVASVHDMGFVHRDIKPDNILFGESGHIKLSDFGLSKRFVEKRGNLLDYDDPSSSSNGAEASADEKSAYESRTDAPSGSPSGDGAGTGIAHGRVREMFQSIVGSPGYIAPEILLRKP----YGVGCDWWSVGVIMYEMLYGIPPFFSQNPNSTCHKIKNWREHLVFPPQRHIPDDAVDFMKRLICEPEKRM---TYDEICHHDFLK--PMDMNGLLKLQAPYVPALSNRLDTKYFPEIKEPSAPMQQSEEQKVREVDPRGVMFADFRFNYSGDQAGPASA
5KKS Chain:A (54-378)---------------------------------------------NFLSRYKDTINKIRDLRMKA---EDYEVVKVIGRGAFGEVQLVRHKS--TRKVYAMKLLSKFEMIKRSDSAFFWEERDIMA--FANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSN---YDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKE-------------------------------------------------GMVR--CDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEE----------------------------------------
Receptor file (based on 5KKS) :5KKS_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5KKS
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 22-JUN-16 XXXX

Ligand:

Ligand pdb file :5KKS_6U1_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :6U1_A_3
Ligand Type:non-polymer
Ligand Weight:427.500
Ligand Info:2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
Cofactor(s):
5KKS/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5KKS_6U1_A_3_Into_5KKS_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.03 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):11.63 [pKd]
Docking affinity (XScore Software):6.71 [pKd]
Docking affinity (DSX-Score Software):7.37 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir