Structure of PDB 3icc Chain B Binding Site BS01

Receptor Information
>3icc Chain B (length=255) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANSMLKGKVALVTGASRGIGRAIAKRLANDGALVAIHYGNRKEEAEETVY
EIQSNGGSAFSIGANLESLHGVEALYSSLDNELQNRTGSTKFDILINNAG
IGPGAFIEETTEQFFDRMVSVNAKAPFFIIQQALSRLRDNSRIINISSAA
TRISLPDFIAYSMTKGAINTMTFTLAKQLGARGITVNAILPGFVKTDMNA
ELLSDPMMKQYATTISAFNRLGEVEDIADTAAFLASPDSRWVTGQLIDVS
GGSCL
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 chain3icc Chain B Residue 300 [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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PDB3icc Structure of a short-chain dehydrogenase/reductase from Bacillus anthracis.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G11 S13 R14 G15 I16 H34 G36 N37 R38 L63 E64 N95 A96 G97 I143 Y158 K162 P188 G189 V191 T193 M195 N196
Binding residue
(residue number reindexed from 1)		G14 S16 R17 G18 I19 H37 G39 N40 R41 L66 E67 N98 A99 G100 I146 Y161 K165 P191 G192 V194 T196 M198 N199
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G15 S145 F155 Y158 K162
Catalytic site (residue number reindexed from 1) G18 S148 F158 Y161 K165
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3icc, PDBe:3icc, PDBj:3icc
PDBsum3icc
PubMed22684058
UniProtA0A6L7HAY4

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