Structure of PDB 4bfu Chain A Binding Site BS01

Receptor Information
>4bfu 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 IDZVU
InChIInChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyWAMHSAKMZVUOGV-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
ACDLabs 12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCc2ccc(F)cc2)n3C)C
FormulaC20 H18 F4 N4 O S
NameN-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000095920541
PDB chain4bfu 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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PDB4bfu Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
Resolution2.28 Å
Binding residue
(original residue number in PDB)		D129 L132 K147 Y177 Y182 L203 Y235 R238 F239 M242 N277
Binding residue
(residue number reindexed from 1)		D123 L126 K141 Y171 Y176 L197 Y229 R232 F233 M236 N271
Annotation score1
Binding affinityMOAD: ic50=0.15uM
BindingDB: IC50=1.5e+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:4bfu, PDBe:4bfu, PDBj:4bfu
PDBsum4bfu
PubMed23661699
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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