Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNKKTLKDIDVKGKVVFCRVDFNVPMKDGEVTDDTRIRAALPTIKHLADQGAK-VLLASHLGRPKG-EVVEELRLTPVAARLGELLGKEVKKADEAYGDAVKAQISEMKDGDVLVLENVRFYPGEE-----------KNDPELAKAF----AELADVYVNDAFGAAHRAHASTAGIAEHLPAVA-GFLMEKELDVLGKAVSNPDRPFTAIIGGAKVKDKIGVIESLLDKVDNLIIGGGLAYTFVKAL-GYEVGKSLLEEDKIELAKSFMDRAKEKGVNFYMPEDVLVADDFSNDANVKIVPI-SEIPSDLEAIDIGTKTRETYADVIKNSKLVVWNGPMGVFEIDLFAQGTKAVAEALAEAKD--TYSVIGGGDSAAAVEKFGLADKMSHISTGGGASLEFMEGKELPGVAALNDK
2PAA Chain:B (5-415)--KLTLDKVDLKGKRVIMRVDFNVPMKNNQITNNQRIKAAIPSIKHCLDNGAKSVVLMSHLGRPDGIPMPDKYSLEPVADELKSLLNKDVIFLKDCVGPEVEQACANPDNGSIILLENLRFHVEEEGKGKDSSGKKISADPAKVEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGV--NLPQKASGFLMKKELDYFSKALEKPERPFLAILGGAKVKDKIQLIKNMLDKVNFMIIGGGMAYTFLKELKNMQIGASLFDEEGATIVKEIMEKAEKNGVKIVFPVDFVTGDKFDENAKVGQATIESGIPSGWMGLDCGPESIKINAQIVAQAKLIVWNGPIGVFEWDAFAKGTKALMDEVVKATSNGCVTIIG---------------KVSHVSTGGGASLELLEGKILPGVEALSN-
Receptor file (based on 2PAA) :2PAA_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2PAA
Information :PDB TRANSFERASE 27-MAR-07 XXXX

Ligand:

Ligand pdb file :2PAA_3PG_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3PG_B_4
Ligand Type:non-polymer
Ligand Weight:186.058
Ligand Info:3-PHOSPHOGLYCERIC ACID
Cofactor(s):
2PAA/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2PAA_3PG_B_4_Into_2PAA_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.10 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):3.65 [pKd]
Docking affinity (DSX-Score Software):3.76 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir