Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMFANISISEFDPELAQAIASEDERQEAHIELIASENYCSPAVMEAQGSKLTNKYAEGYPGKRYYGGCEFVDVIEQMAIDRAKELFGADYANVQPHAGSQANSAVYLALLNPGDTVLGMSLAHGGHLTHGAKVSFSGKTYNAVQYGL--NAETGEIDYEEVERLALEHKPRMIVAGFSAYSRV--VDWQRFRDIADKVGAYLFVDMAHVAGLVAAGVYPNPVQIADVTTTTTHKTLRGPRSGLILAKANEEIEKKLQSAVFPGNQGGPLMHAIAAKAICFKVAMSDDFKAYQKQVVKNAQAMAEVFIAR-GYDVVSGGTDNHLFLLSLIKQDVTGKDADAWLGAAHITVNKNSVPNDPRSPFVTSGIRIGTPAVTTRGFGETEVRELAGWIADVIDSKGDEKVIADVKAKVEAVCAKFPVYAK
4WXG Chain:C (19-428)-----DYKAFDPELWNAIDAEAERQQNNIELIASENVVSKAVMAAQGTLLTNKYAEGYPGKRYYGGTAVIDVVETLAIERAKKLFGAKFANVQPHSGSQANAAVYMSLIQPGDTVMGMDLSAGGHLTHGAP--VSFSGKTYNFVSYNVDKESELLDYDAILAQAKEVRPKLIVAGA-S-AYSRIIDFAKFREIADAVGAYLMVDMAHIAGLVASGHHPSPVPYAHVTTTTTHKTLRGPRGGLILTDDEDIAKK-LNSAVFPGLQGGPLEHVIAAKAVALKEALDPAFKEYGENVIKNAAAMADVFNQHPDFRVISGGTNNHLFLVDVTKVVENGKVAQNVLEEVNITLNKNSIPYEQLSPFKTSGIRVGSPAITSRGMGEAESRQIAEWMVEALENHDKPEVLERIRGDVKVLTDAFPLY--
Receptor file (based on 4WXG) :4WXG_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WXG
Information :PDB TRANSFERASE 13-NOV-14 XXXX

Ligand:

Ligand pdb file :4WXG_2BO_C_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :2BO_C_6
Ligand Type:non-polymer
Ligand Weight:350.262
Ligand Info:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
Cofactor(s):
4WXG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WXG_2BO_C_6_Into_4WXG_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.68 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.07 [pKd]
Docking affinity (XScore Software):6.3 [pKd]
Docking affinity (DSX-Score Software):5.99 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir