Structure of PDB 4bfw Chain A Binding Site BS01

Receptor Information
>4bfw 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 IDZVW
InChIInChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1
InChIKeySZVUNXFRJYHQBI-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
OpenEye OEToolkits 1.9.2CC(c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
ACDLabs 12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4ccc(F)cc4)C
FormulaC27 H23 F5 N4 O2 S
NameN-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000098209682
PDB chain4bfw 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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PDB4bfw Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
Resolution2.27 Å
Binding residue
(original residue number in PDB)		H179 Y182 L203 Y235 R238 M242 F254 I272 I276 N277
Binding residue
(residue number reindexed from 1)		H173 Y176 L197 Y229 R232 M236 F248 I266 I270 N271
Annotation score1
Binding affinityMOAD: ic50=0.05uM
BindingDB: IC50=5e+1nM
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:4bfw, PDBe:4bfw, PDBj:4bfw
PDBsum4bfw
PubMed23661699
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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