Structure of PDB 3uib Chain A Binding Site BS01

Receptor Information
>3uib Chain A (length=309) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAMRDLIAELVQRYGAVCAGVDSEGIPVAIKRVFNTNILSDSFLCKRVLR
EIRLLNHFHHPNILGLRDILYLVTELMRTDLAQVIHDQRIVISPQHIQYF
MYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLYVTHRWYRA
PELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVG
TPKIEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKML
EFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVYDMHK
IFTAEVERF
Ligand information
Ligand IDSB2
InChIInChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
InChIKeyCDMGBJANTYXAIV-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
CACTVS 3.385C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.5CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
ACDLabs 10.04Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4
OpenEye OEToolkits 1.7.5C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
FormulaC21 H16 F N3 O S
Name4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
ChEMBL
DrugBank
ZINCZINC000003815700
PDB chain3uib Chain A Residue 362 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uib The Crystal Structure of the MAP Kinase LmaMPK10 from Leishmania Major Reveals Parasite-Specific Features and Regulatory Mechanisms.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A49 T112 M115 H160 L165 C175 D176
Binding residue
(residue number reindexed from 1)		A29 T74 M77 H122 L127 C137 D138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,Kd=0.16uM
Enzymatic activity
Catalytic site (original residue number in PDB) D158 H160 N163 D176 H195
Catalytic site (residue number reindexed from 1) D120 H122 N125 D138 H145
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3uib, PDBe:3uib, PDBj:3uib
PDBsum3uib
PubMed22884419
UniProtQ4QHJ8

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