Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKALLLKTSVWLVLLFSVMGLWQVSNAAEQYTPIKAHVVTTIDKATTDKQQVTPTKEAAHQFGEEAATNVSASAQGTADEINNKVTSNAFSNKPSTAVSTKVNETHDVDTQQASTQKPTQSATFTLSNAKTASLSPRMFAANVPQTTTHKILHTNDIHGRL-------AEEKGRVIGMAK----LKTIKEQEKPDLMLDAGDAFQGLPLSNQSKGEEMAKAMNAVGYDAMAVGNHEFDFGYDQLKKLEGMLDFPMLSTNVYKDGKR------AFKPSTIVTKNGIRYGIIGVTTPETKTKTRPEGIKGVEFRDPLQSVTAEMMRIY-KDVDTFVVISHLGIDPSTQETWRGDYLVKQLSQNPQLKKRIT----VIDGHSHTVLQNGQIYNNDALAQTG---TALANI-GK---VTFNYRNGEVSNIKPSLINVKDVENVTPNKALAEQINQADQTFRAQTAEV------------IIPNNTIDFKGERDDVRTRETNLGNAIADAMEAYGVKNFSKKTDFAVTNGGGIRASIAKGKVTRYDLISVLPFGNTIAQIDVKGSDVWTAFEHSLGAPTTQKDGKTVLTANGGLLHISDSIRVYYDMNKPSGKRINAIQILNKETGKFENIDLKRVYHVTMNDFTASGGDGYSMF----GGPREEGISLDQVLASYLKTANIAKYDTTEPQRMLLGKPAVSEQPAKGQQGSKGSESGKDVQPIGDDKAMNPAKQPATGKVVLLPTHRGTVSSGTEGSGRTLEGATVSSKSGNQLVRMSVPKGSAHEKQLPKTGTNQSSSPAAMFVLVAGIGLIATVRRRKAS
2Z1A Chain:A (29-521)---------------------------------------------------------------------------------------------------------------------------------------------------TLTLVHTNDTHAHLEPVELTLSGEKTPVGGVARRVALFDRVWARAKNPLFLDAGDVFQGTLYFNQYRGLADRYFMHRLRYRAMALGNHEFDLGPGPLADFLKGARFKVVSANV--DASREPRLKGLFAPYAVVVVGGERVGIIGLTTPDTREISNPG--PTVAFLDPYESAQKAVYELLAKGVNKIVVLSHLGY-----------------GEDLKLARRLVGVQVIVGGHSHTLLGS---FPHKELSPAGPYPTVVKNPEGKDVLVVQAWEWGKVVGLLEVTFDAKGELLAYKGEALLMTPEAAPEDFFAKEALLAYAQPVMALMQQVIAEAKVDLVGERAVVRRRESNLGNLITDGMLW---KTRNAGTQIALQNGGGIRASIPKGPITVGKVYEVLPFGNTLVVMDLKGKEILAALENGV----SQWE-----NTAGRFLQVS-GLRYAFDLSRPAGSRVVRVEV--KTEKGYVPLDLEATYRVVVNNFIANGGDGFTVLKEAQGYRVDTGFSDAESFMDYLKELKVVE------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2Z1A) :2Z1A_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2Z1A
Information :PDB HYDROLASE 08-MAY-07 XXXX

Ligand:

Ligand pdb file :2Z1A_THM_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :THM_A_5
Ligand Type:non-polymer
Ligand Weight:242.231
Ligand Info:THYMIDINE
Cofactor(s):
2Z1A/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2Z1A_THM_A_5_Into_2Z1A_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.19 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.64 [pKa]
Docking affinity (XScore Software):-6.43 [pKa]
Docking affinity (DSX-Score Software):-6.06 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir