Structure of PDB 6uh2 Chain A Binding Site BS01

Receptor Information
>6uh2 Chain A (length=254) Species: 355277 (Leptospira borgpetersenii serovar Hardjo-bovis str. JB197) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMILKNFSDEFQDKLVLITGGSGQIGSELVESYLSVSARVICLDP
EQPSVDYKSNRFEWIQADITNRKEIKEIFLSLENQNKIPDILINCAGISV
FTPFEDRTDEEFNEVVHVNLNGTFLLSQYTFRLWKEKGKKGIILNFGSIY
GVSIADMRIYNSPEVYAMTKAGIIHFTKYLARYAAPYGIRVNCISPGGIF
ANQSSDFIQNYIYKTPLGRMGNPSDLVGGVFFLTSSLSEYVTGQNLLIDG
GFTI
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 chain6uh2 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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PDB6uh2 TBD
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G19 G22 Q23 I24 D43 P44 D62 I63 C89 G91 S142 Y165 K169 P195 I198
Binding residue
(residue number reindexed from 1)		G25 G28 Q29 I30 D49 P50 D68 I69 C95 G97 S148 Y166 K170 P196 I199
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 S147 Y165
Catalytic site (residue number reindexed from 1) Q29 S153 Y166
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6uh2, PDBe:6uh2, PDBj:6uh2
PDBsum6uh2
PubMed
UniProtQ04TM7

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