Structure of PDB 3uve Chain D Binding Site BS01

Receptor Information
>3uve Chain D (length=281) Species: 243243 (Mycobacterium avium 104) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRVEGKVAFVTGAARGQGRSHAVRLAQEGADIIAVDICKPIRAGVVDTA
IPASTPEDLAETADLVKGHNRRIVTAEVDVRDYDALKAAVDSGVEQLGRL
DIIVANAGIGNGGDTLDKTSEEDWTEMIDINLAGVWKTVKAGVPHMIAGG
RGGSIILTSSVGGLKAYPHTGHYVAAKHGVVGLMRAFGVELGQHMIRVNS
VHPTHVKTPMLHNEGTFKMFRPDLENPGPDDMAPICQMFHTLPIPWVEPI
DISNAVLFFASDEARYITGVTLPIDAGSCLK
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 chain3uve Chain D 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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PDB3uve Increasing the structural coverage of tuberculosis drug targets.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G14 R17 Q19 D38 I39 S55 D80 V81 N107 A108 G109 I110 I131 T159 S161 Y174 K178 P204 H206 V207 T209 M211
Binding residue
(residue number reindexed from 1)		G13 R16 Q18 D37 I38 S54 D79 V80 N106 A107 G108 I109 I130 T158 S160 Y173 K177 P203 H205 V206 T208 M210
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S161 Y174 K178
Catalytic site (residue number reindexed from 1) S160 Y173 K177
Enzyme Commision number 1.1.1.275: (+)-trans-carveol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0033702 (+)-trans-carveol dehydrogenase activity

View graph for
Molecular Function
External links
PDB RCSB:3uve, PDBe:3uve, PDBj:3uve
PDBsum3uve
PubMed25613812
UniProtA0A0H2ZTN5

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