Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRF----SPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKE-VKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAA-FLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQF-EDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
2J75 Chain:A (27-466)--KFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMR-DIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPAS---EDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFARE---------YLPENYKDDMSEIQEKIDFVGLNYYSGHLVK-FD---------------APAKVSFV-----ERDLPKTAMGWEIVPEGIYWILKKVKEEY-NPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGL-
Receptor file (based on 2J75) :2J75_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2J75
Information :PDB HYDROLASE 06-OCT-06 XXXX

Ligand:

Ligand pdb file :2J75_NOY_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NOY_A_4
Ligand Type:non-polymer
Ligand Weight:163.173
Ligand Info:(2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
Cofactor(s):
2J75/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2J75_NOY_A_4_Into_2J75_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.61 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.09 [pKd]
Docking affinity (XScore Software):6.13 [pKd]
Docking affinity (DSX-Score Software):5.61 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir