Structure of PDB 6z3b Chain A Binding Site BS01

Receptor Information
>6z3b Chain A (length=371) Species: 33038 (Mediterraneibacter gnavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMKTVGYAIVGTGYFGAELGRIMKEQEGARIVAVLDPENGQTIAEELDC
DVETDLDTLYSREDVEAVIVATPNYLHKEPVIKAAEHGVNVFCEKPIALS
YQDCDEMVRTCQEHGVIFMAGHVMNFFHGVRYAKKLINDGVIGKVLYCHS
ARNGWEEQQPTISWKKIREKSGGHLYHHIHELDCVQFLMGGMPEEVTMTG
GNVAHQGGDEDDMLFVNMQFSDNRYAVLEWGSAFHWPEHYVLIQGTKGAI
KIDMCDCGGTLKVDGREEHFLVHESQEEDDDRTRIYHGTEMDGAIMYGKP
GKKPPMWLHSIMKNEMKYLNGILHGKEVDDEFRPLLTGEAARAAIATADA
CTKSRFEDRKVKLSEIIGEGS
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 chain6z3b Chain A 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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PDB6z3b Uncovering a novel molecular mechanism for scavenging sialic acids in bacteria.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		G12 Y13 F14 L34 D35 P36 N38 A69 T70 N72 H75 E92 K93 V121 W162 K163 H178 P301
Binding residue
(residue number reindexed from 1)		G14 Y15 F16 L36 D37 P38 N40 A71 T72 N74 H77 E94 K95 V123 W164 K165 H180 P300
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:6z3b, PDBe:6z3b, PDBj:6z3b
PDBsum6z3b
PubMed32669363
UniProtA7B558|NANY_MEDG7 2,7-anhydro-N-acetylneuraminate hydratase (Gene Name=RUMGNA_02695)

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