Structure of PDB 4bfv Chain A Binding Site BS01

Receptor Information
>4bfv Chain A (length=306) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPL
ARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTT
ARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRR
ALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVL
QTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHH
YAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINR
LRLRKL
Ligand information
Ligand IDZVV
InChIInChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyAERPCBWEQRGXHO-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)C(C)NC(=O)c3ccccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(F)(F)F
CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
FormulaC22 H23 F3 N4 O2 S
NameN-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000095921162
PDB chain4bfv Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bfv Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
Resolution2.29 Å
Binding residue
(original residue number in PDB)		V99 H179 Y182 Y235 R238 F239 M242 F254 N277
Binding residue
(residue number reindexed from 1)		V93 H173 Y176 Y229 R232 F233 M236 F248 N271
Annotation score1
Binding affinityMOAD: ic50=0.14uM
BindingDB: IC50=1.4e+2nM
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bfv, PDBe:4bfv, PDBj:4bfv
PDBsum4bfv
PubMed23661699
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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