Structure of PDB 6z3c Chain AAA Binding Site BS01

Receptor Information
>6z3c Chain AAA (length=379) Species: 33038 (Mediterraneibacter gnavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMADIGSMKTVGYAIVGTGYFGAELGRIMKEQEGARIVAVLDPENGQTI
AEELDCDVETDLDTLYSREDVEAVIVATPNYLHKEPVIKAAEHGVNVFCE
KPIALSYQDCDEMVRTCQEHGVIFMAGHVMNFFHGVRYAKKLINDGVIGK
VLYCHSARNGWEEQQPTISWKKIREKSGGHLYHHIHELDCVQFLMGGMPE
EVTMTGGNVAHQGEAFGDEDDMLFVNMQFSDNRYAVLEWGSAFHWPEHYV
LIQGTKGAIKIDMCDCGGTLKVDGREEHFLVHESQEEDDDRTRIYHGTEM
DGAIMYGKPGKKPPMWLHSIMKNEMKYLNGILHGKEVDDEFRPLLTGEAA
RAAIATADACTKSRFEDRKVKLSEIIGEG
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 chain6z3c Chain AAA Residue 401 [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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PDB6z3c Uncovering a novel molecular mechanism for scavenging sialic acids in bacteria.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G20 Y21 F22 L42 D43 P44 A77 T78 P79 N80 H83 E100 K101 V129 W170 K171 H183 K308 P309
Binding residue
(residue number reindexed from 1)		G20 Y21 F22 L42 D43 P44 A77 T78 P79 N80 H83 E100 K101 V129 W170 K171 H183 K308 P309
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:6z3c, PDBe:6z3c, PDBj:6z3c
PDBsum6z3c
PubMed32669363
UniProtA0A2N5NNS3

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