Structure of PDB 6c32 Chain A Binding Site BS01

Receptor Information
>6c32 Chain A (length=209) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPGWPDTVGPLRVPAGVVGLRPVRMRDAAAWSRIRLADQHHLEPWEPMT
GMDWKVRHAVTSWPSICSGLRAEARHGRMLPFVIELDGEFVGQLTIGNVT
HGALRSAWIGYWVASSRTGGGIATAALAMGLDHCFTAVQLHRIEATVRPE
NTPSRAVLAHVGFREEGLLKRYLEVDGAWRDHLLVAITAEELPQSAAHRL
VAAGRAEWC
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain6c32 Chain A Residue 301 [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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PDB6c32 Structural Characterization of Mycobacterium smegmatis RimJ, an N-acetyltransferase protein
Resolution1.898 Å
Binding residue
(original residue number in PDB)		G110 Y111 W112 V113 T118 G119 G121 A123 T124 T146 N151 T152 P153 S154 V157 H160 R205
Binding residue
(residue number reindexed from 1)		G110 Y111 W112 V113 T118 G119 G121 A123 T124 T146 N151 T152 P153 S154 V157 H160 R205
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.267: [ribosomal protein uS5]-alanine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008999 peptide-alanine-alpha-N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6c32, PDBe:6c32, PDBj:6c32
PDBsum6c32
PubMed
UniProtA0R3G9

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