Structure of PDB 6bwc Chain D Binding Site BS01

Receptor Information
>6bwc Chain D (length=324) Species: 1218175 (Bacillus thuringiensis HD-771) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFFKDKNVLIIGGTGTIGKSILSNVLQEKPKVVRVFSRSEYNQFLLQEEF
RDKNRNIRYLIGDIRNYDRVFSAMENIDYVFHVAAMKHVSFCEYNPFEAV
LTNIFGTQNVIKAAIAQKVKKVVFTSSNAAISPTNNYGATKLTAERLITS
AEYSKGSSETTFTSVRFGNVMGSRGSVIPLFENQIKENQKITVTDLSMSR
FMMTLNQATMLTIEAMKIAKGGETFILKMPVISLNDLSEVMIEEVTKLYG
ENIKIEEIGLKPGEKMYEELMTHDESLQAFELPDMFIIPSPLAKRAKAGF
YRSDNQNAISKEELRNLILNQQLL
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6bwc Chain D Residue 400 [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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PDB6bwc Molecular architectures of Pen and Pal: Key enzymes required for CMP-pseudaminic acid biosynthesis in Bacillus thuringiensis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G12 T14 G15 T16 I17 S37 R38 S39 D63 I64 V83 A84 A85 K87 T125 S127 Y137 K141 F167 V170 S173 R174
Binding residue
(residue number reindexed from 1)		G12 T14 G15 T16 I17 S37 R38 S39 D63 I64 V83 A84 A85 K87 T125 S127 Y137 K141 F167 V170 S173 R174
Annotation score4
External links