Structure of PDB 4bfs Chain A Binding Site BS01

Receptor Information
>4bfs Chain A (length=302) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLP
LARLIHLQVAARQRLFAATAEFLGEPRPVPFIIGVAGSVAVGKSTTARVL
QALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMR
FVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGP
TLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAF
SDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLR
KL
Ligand information
Ligand IDZVS
InChIInChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeyMFAPRDBSWRWQBP-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
OpenEye OEToolkits 1.9.2C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
OpenEye OEToolkits 1.9.2CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
FormulaC21 H20 F4 N4 O2 S
NameN-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE
ChEMBL
DrugBank
ZINCZINC000015001346
PDB chain4bfs 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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PDB4bfs Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H179 Y182 Y235 R238 M242 F254 I272 I276
Binding residue
(residue number reindexed from 1)		H169 Y172 Y225 R228 M232 F244 I262 I266
Annotation score1
Binding affinityBindingDB: IC50=9e+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:4bfs, PDBe:4bfs, PDBj:4bfs
PDBsum4bfs
PubMed23661699
UniProtP9WPA7|COAA_MYCTU Pantothenate kinase (Gene Name=coaA)

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