Structure of PDB 3c8z Chain B Binding Site BS02

Receptor Information
>3c8z Chain B (length=401) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPY
DATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGI
DWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGA
AYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKS
DQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGG
GSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGVLVSQLRAQGVDPS
AIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIAR
VRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVD
L
Ligand information
Ligand ID5CA
InChIInChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyFTSDEWPMACCNGN-YTMOPEAISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CS
CACTVS 3.341N[C@@H](CS)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O)N
CACTVS 3.341N[CH](CS)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC13 H19 N7 O7 S2
Name5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163074
DrugBankDB02684
ZINCZINC000024951193
PDB chain3c8z Chain B Residue 416 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3c8z The 1.6 A crystal structure of Mycobacterium smegmatis MshC: the penultimate enzyme in the mycothiol biosynthetic pathway.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C43 G44 I45 T46 H52 G54 H55 T58 Y59 T83 W227 G249 D251 L252 M282 I283
Binding residue
(residue number reindexed from 1)		C45 G46 I47 T48 H54 G56 H57 T60 Y61 T85 W229 G251 D253 L254 M284 I285
Annotation score2
Binding affinityMOAD: Ki=300nM
Enzymatic activity
Enzyme Commision number 6.3.1.13: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase.
Gene Ontology
Molecular Function
GO:0004817 cysteine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016874 ligase activity
GO:0035446 cysteine-glucosaminylinositol ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006423 cysteinyl-tRNA aminoacylation
GO:0010125 mycothiol biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c8z, PDBe:3c8z, PDBj:3c8z
PDBsum3c8z
PubMed19053270
UniProtA0QZY0|MSHC_MYCS2 L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (Gene Name=mshC)

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