Structure of PDB 6bya Chain B Binding Site BS01

Receptor Information
>6bya Chain B (length=120) Species: 981087 (Leishmania donovani BPK282A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHFQGYNEADVAALVRSLDRAEDHHIFAVDVLETYPYLAESYTKVCP
RRCDLATAAQKALEGAYSYDLRLEGLKADIALMASNCVAYNGPTSAYAET
AAKFERYALEQIDAFVLEHN
Ligand information
Ligand ID2LO
InChIInChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChIKeyGEPYBHCJBORHCE-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
FormulaC28 H33 Cl N4 O3
Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
ChEMBLCHEMBL3622373
DrugBank
ZINCZINC000096170456
PDB chain6bya Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bya Crystal structure of LdBPK_091320.1 with with inhibitor bound
Resolution2.26 Å
Binding residue
(original residue number in PDB)		H26 H27 I28 V33 Y37 N90 A95 Y96
Binding residue
(residue number reindexed from 1)		H27 H28 I29 V34 Y38 N91 A96 Y97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links