Structure of PDB 3aut Chain B Binding Site BS01

Receptor Information
>3aut Chain B (length=262) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAK
KEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPV
PSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEM
IPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEK
FADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGG
MTKYPSFQAGRG
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 chain3aut Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3aut Structure-guided mutagenesis for the improvement of substrate specificity of Bacillus megaterium glucose 1-dehydrogenase IV
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T17 G18 L19 D65 V66 N92 A93 G94 V95 M143 S144 S145 Y158 P188 G189 M191 T193 I195 N196
Binding residue
(residue number reindexed from 1)		T18 G19 L20 D66 V67 N93 A94 G95 V96 M144 S145 S146 Y159 P189 G190 M192 T194 I196 N197
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S145 Y158 K162
Catalytic site (residue number reindexed from 1) G19 S146 Y159 K163
Enzyme Commision number 1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0047934 glucose 1-dehydrogenase (NAD+) activity
GO:0047935 glucose 1-dehydrogenase (NADP+) activity
GO:0047936 glucose 1-dehydrogenase [NAD(P)+] activity

View graph for
Molecular Function
External links
PDB RCSB:3aut, PDBe:3aut, PDBj:3aut
PDBsum3aut
PubMed22804868
UniProtP39485|DHG4_PRIMG Glucose 1-dehydrogenase 4 (Gene Name=gdhIV)

[Back to BioLiP]