Structure of PDB 1m2w Chain B Binding Site BS01

Receptor Information
>1m2w Chain B (length=492) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALM
NTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIG
SISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLP
QIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTR
KALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGI
DDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLN
GSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGID
LTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRET
ERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLA
VEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKP
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 chain1m2w Chain B Residue 6500 [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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PDB1m2w Crystal Structure of Pseudomonas fluorescens Mannitol 2-Dehydrogenase Binary and Ternary Complexes. Specificity and Catalytic Mechanism
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G33 G35 G36 F37 R66 D69 I131 T132 E133 D190 N191 R231 I232 T233 R373
Binding residue
(residue number reindexed from 1)		G33 G35 G36 F37 R66 D69 I131 T132 E133 D190 N191 R231 I232 T233 R373
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.67: mannitol 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050086 mannitol 2-dehydrogenase activity
Biological Process
GO:0019594 mannitol metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1m2w, PDBe:1m2w, PDBj:1m2w
PDBsum1m2w
PubMed12196534
UniProtO08355

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