Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKALLLKTSVWLVLLFSVMGLWQVSNAAEQYTPIKAHVVTTIDKATTDKQQVTPTKEAAHQFGEEAATNVSASAQGTADEINNKVTSNAFSNKPSTAVSTKVNETHDVDTQQASTQKPTQSATFTLSNAKTASLSPRMFAANVPQTTTHKILHTNDIHGRL---AEEKGRVI-------GMAKLKT----IKEQEKPDLMLDAGDAFQGLPLSNQSKGEEMAKAMNAVGYDAMAVGNHEFDFGYDQLKKLEGML---DFPMLSTNVYKDGKRA------FKPSTIVTKNGIRYGIIGVTTPETKTKTRPEGIKGVEFRDPLQSVTAEMMRIYK-DVDTFVVISHLGIDPSTQETWRGDYLVKQLSQNPQLKKRITVIDGHSHTVLQNGQ-------------IYNND-----ALAQTGTALANIG--KVTFNYRNGEVSNI-KPSLINVKDVENVTPNKALAEQINQADQTFRAQTAEVIIPNNTIDFKGERDDVRTRETNLGNAIADAMEAYGVKN----FSKKTDFAVTNGGGIRASIAK---GKVTRYDLISVLPFGNTIAQIDVKGSDVWTAFEHSLGAPTTQKDGKTVLTANGGLLHISDSIRVYYDMNKPSGKRINAIQILNKET--GKFENIDLKRVYHVTMNDFTASGGDGYSMFGGPREEGISLDQVLASYLKTANIAKYDTTEPQRMLLGKPAVSEQPAKGQQGSKGSESGKDVQPIGDDKAMNPAKQPATGKVVLLPTHRGTVSSGTEGSGRTLEGATVSSKSGNQLVRMSVPKGSAHEKQLPKTGTNQSSSPAAMFVLVAGIGLIATVRRRKAS
4H2I Chain:A (6-485)------------------------------------------------------------------------------------------------------------------------------------------------------ILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGL--IEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPG--TNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFE--------MDKLIAQ-----KVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLD----SSIPEDPSIKADINKWRIKLDDYSTQE-LGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHADEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSV-----HRYGQS----TGEFLQVG-GIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQM--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4H2I) :4H2I_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4H2I
Information :PDB HYDROLASE 12-SEP-12 XXXX

Ligand:

Ligand pdb file :4H2I_A12_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :A12_A_4
Ligand Type:non-polymer
Ligand Weight:425.231
Ligand Info:PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
Cofactor(s):
4H2I/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4H2I_A12_A_4_Into_4H2I_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.49 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-5.45 [pKa]
Docking affinity (XScore Software):-11.27 [pKa]
Docking affinity (DSX-Score Software):-6.52 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.9 [pKa]

Useful files:

Alignment file with ligand : complex.pir