Structure of PDB 6a3j Chain B Binding Site BS02

Receptor Information
>6a3j Chain B (length=373) Species: 930171 (Pseudarthrobacter phenanthrenivorans Sphe3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQNLNVGLIGGGFMGKAHSLAYAAMPMFFWPAPALPVRKVIAEANPELAA
EAARRFGFENSTSDWRSIIDDPDIHVVDIATPNHLHAEIAIAAAEAGKHI
ICEKPLARTGEESKAMYDAVKDKNIVHMVAFNYRRTPAVALAKKYIEEGA
IGRILSFRGTYLQDWSADPNSPLSWRFQKSIAGSGALGDIATHVIDMARY
LVGEFSAVNAVLSTWIPERPLGPKGPVDVDDEVMTMIRFANGAVGSVEAT
RNAHGRNNYITFEIHGTEGSIVFNYERRDELQVAFASDQADRRGFRTVYT
GPAHPYGEGLWPIPALGIGYGETKIIEAHDFFKAIAEGGSVSPSFADGYQ
VALIDDAIVESAAKESWVDVPQI
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain6a3j Chain B Residue 402 [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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PDB6a3j Identification, functional characterization, and crystal structure determination of bacterial levoglucosan dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G12 F13 M14 E43 A80 T81 P82 N83 L85 H86 E103 K104 W175 R176
Binding residue
(residue number reindexed from 1)		G12 F13 M14 E43 A80 T81 P82 N83 L85 H86 E103 K104 W175 R176
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.425: levoglucosan dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6a3j, PDBe:6a3j, PDBj:6a3j
PDBsum6a3j
PubMed30224354
UniProtF0M433|LGDH_PSEPM Levoglucosan dehydrogenase (Gene Name=lgdh)

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