Structure of PDB 3oa0 Chain B Binding Site BS01

Receptor Information
>3oa0 Chain B (length=310) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRFALTGLAGYIAPRHLKAIKEVGGVLVASLDPATNVGLVDSFFPEAEF
FTEPEAFEAYLEDLRDRGEGVDYLSIASPNHLHYPQIRMALRLGANALSE
KPLVLWPEEIARLKELEARTGRRVYTVLQLRVHPSLLALKERLGQEKGAK
DVVLTYVTGRGKWYGKSWKVDEAKSGGLATNIGIHFFDLLAWLFGRALHV
EVHARTPTVNAGYLELEGARVRWFLSIDPSFVPEPLRRQGKRTYRSIAVD
GEEVEFSEGFTDLHTEVYRKTLAGEGFGLDEAAEAIRVAALLRTLPLSQP
SPENRHPFLG
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3oa0 Chain B Residue 311 [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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PDB3oa0 Structural and Functional Studies of WlbA: A Dehydrogenase Involved in the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid .
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G8 A10 G11 Y12 I13 L32 D33 P34 A77 S78 P79 N80 L82 H83 Q86 E100 K101 Q129 W168 K169
Binding residue
(residue number reindexed from 1)		G8 A10 G11 Y12 I13 L32 D33 P34 A77 S78 P79 N80 L82 H83 Q86 E100 K101 Q129 W168 K169
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:3oa0, PDBe:3oa0, PDBj:3oa0
PDBsum3oa0
PubMed20690587
UniProtQ72KX8

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