Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVG-MHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKA-NGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLR-GEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYF-SGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
1KIJ Chain:A (7-372)-----------------------AIRVLKGLEGVRHRPAMYIGGTGVEGYHHLFKEILDNAVDEALAGYATEILVRLNEDGSLTVEDNGRGIPVDLMPEEGKPAVEVIYNTLHSGGKFEQGAYKVSGGLHGVGASVVNALSEWTVVEVFREGKHHRIAFSRGEVTE-PLRVVGEAPRGKTGTRVTFKPDPEIFGNLRFDPSKIRARLREVAYLVAGLKLVFQDRQHGKE---EVFLDKGGVASFAKALAEGEDLLYEKPFLIRGTHGEVEVEVGFLHTQGYNAEILTYANMIPTRDGGTHLTAFKSAYSRALNQYAKKAGLNKEKGPQPTGDDLLEGLYAVVSVKLPNP--QFEGQTKGKLLNPEAGTAVGQVVYERLLEILEENPRIAKAVYEK-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1KIJ) :1KIJ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1KIJ
Information :PDB ISOMERASE 03-DEC-01 XXXX

Ligand:

Ligand pdb file :1KIJ_NOV_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NOV_A_3
Ligand Type:non-polymer
Ligand Weight:612.632
Ligand Info:NOVOBIOCIN
Cofactor(s):
1KIJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1KIJ_NOV_A_3_Into_1KIJ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.89 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.88 [pKd]
Docking affinity (XScore Software):7.36 [pKd]
Docking affinity (DSX-Score Software):6.68 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir