Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNQNPAAQAGDKVPNMSNARRGETSDDYARHKAAASRAFLENHYQSLLANTRNGVGRAVGPRQKEPSFSDFHLFKCIGRGAFGEVFVCKYKSDKTDTLYALKRLRKSDMITKKQVVHVRSEKDVLAEAAASNPWVVHLYRSFQDSLYLYMVMEYMPGGDMISWLCDKGIFDVESTRFYIAELCAAVASVHDMGFVHRDIKPDNILFGESGHIKLSDFGLSKRFVEKRGNLLDYDDPSSSSNGAEASADEKSAYESRTDAPSGSPSGDGAGTGIAHGRVREMFQSIVGSPGYIAPEILLRKPYGVGCDWWSVGVIMYEMLYGIPPFFSQNPNSTCHKIKNWREHLVFPPQRHIPDDAVDFMKRLIC-EPEKRMTYD-EICHHDFLKPMDMNGLL--KLQAPYVPALSNRLDTKYFPEIKEPSAPMQQSEEQKVREVDPRGVMFADFRFNYSGDQAGPASA
5F9E Chain:A (15-341)----------------------------------------------------------------KLKIEDFELHKMLGKGSFGKVFLAEFKK--TNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLA-WEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDA----------------------------------------------------KTNEFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDN--PFYPR--WLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPRLSFADRAL-INSMDQNMFRNFSFMNPG--------
Receptor file (based on 5F9E) :5F9E_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5F9E
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 09-DEC-15 XXXX

Ligand:

Ligand pdb file :5F9E_5VS_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :5VS_A_3
Ligand Type:non-polymer
Ligand Weight:399.445
Ligand Info:2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
Cofactor(s):
5F9E/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5F9E_5VS_A_3_Into_5F9E_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.63 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.15 [pKd]
Docking affinity (XScore Software):10.64 [pKd]
Docking affinity (DSX-Score Software):7.46 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir