Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTQYTAQSLEVLSGLDPVRRRPGMYTDTSRPNHLAQEVIDNAVDEALAGHADKICVTVYKDGSLSVEDNGRGMPVDIHPEYGQSGIEIILTKLHAGGKFSTDNYQFSGGLHGVGISVVNALSTRVEVEVQRQGNLYQMAFEQGEPVAPLAVLEGKAPKRATGTTVRFWPEAKYFDSPKFALKALKHNLKAKAVLAAGLKITYIDQINDEKIEWQFENGLVDYLMDELQDREILPNPAFVSSGQADRAACEFAICWNVEGGEQVQESYVNLIPTAQGGTHVNGLRSGVTEALREFCELRNLLPRNLKLSAEDVWDGVNYILSLKFQEPQFSGQTKERLSSREAANIVLNIAKDAFALWLNQHAEIAMQLAEMVISKAGRRLKAAKKVERKKIVSGPALPGKLADCVGQTREESELFIVEGDSAGGSAKQARDKNFQAIMPIRGKILNTWEVSSDEVLASQEVHDIAIAIGVDPGSDDLSELRYGKICILADADSDGLHIATLLCALFVKHFPALVEEGHLYVAMPPLFRIDIGKDVHYALDDEELETILKNVKGNKNPQITRFKGLGEMNAIQLRETTMDPNTRRLVQLDLDDAHLTAGLLDKLLAKKRAADRKQWLEQKGNLADITV
4HY1 Chain:B (8-271)-------SIEVLTGLDPVKKRPGMYTNIENPNHLIQEIIDNSVDEVLAGFASKINITLYEDNSIEVADDGRGMPVDIHPEHKMSGIELIMTKLHSGGKFS------------VGVSVVNALSTRLEAEIKRDGNVYHIVFEDGFKTKDLEIIDN-VGKKNTGTKIRFWPNKKYFDDIKVNFKALKNLLEAKAILCKALTIKYSNEIKKEKLTWHFETGLKGYLDHKL-AETLPAE-----------------------PSESIKNSYVNLIP-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4HY1) :4HY1_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4HY1
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 12-NOV-12 XXXX

Ligand:

Ligand pdb file :4HY1_19X_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :19X_B_4
Ligand Type:non-polymer
Ligand Weight:426.923
Ligand Info:6-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1H-ISOINDOL-1-ONE
Cofactor(s):
4HY1/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4HY1_19X_B_4_Into_4HY1_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.56 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.12 [pKd]
Docking affinity (XScore Software):7.48 [pKd]
Docking affinity (DSX-Score Software):7.02 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir