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Receptor Information

>3ay6 Chain B (length=267) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HHHHHHMYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEE
ALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAG
VENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMS
SVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTP
INAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITL
FADGGMTKYPSFQFGRG

Ligand ID

NAI

InChI

InChI=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

InChIKey

BOPGDPNILDQYTO-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(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 3.341	NC(=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 1.5.0	c1nc(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 3.341	NC(=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

Formula

C21 H29 N7 O14 P2

Name

1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH

PDB chain

3ay6 Chain B Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ay6 Structure-guided mutagenesis for the improvement of substrate speciﬁcity of Bacillus megaterium glucose 1-dehydrogenase IV
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G14 T17 G18 L19 Y39 D65 V66 N92 A93 G94 V95 M143 S145 Y158 K162 P188 G189 M191 T193 P194 I195 N196
Binding residue (residue number reindexed from 1)	G20 T23 G24 L25 Y45 D71 V72 N98 A99 G100 V101 M149 S151 Y164 K168 P194 G195 M197 T199 P200 I201 N202
Annotation score	4

Catalytic site (original residue number in PDB)	G18 S145 Y158 K162
Catalytic site (residue number reindexed from 1)	G24 S151 Y164 K168
Enzyme Commision number	1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].

	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

PDB	RCSB:3ay6, PDBe:3ay6, PDBj:3ay6
PDBsum	3ay6
PubMed	22804868
UniProt	P39485\|DHG4_PRIMG Glucose 1-dehydrogenase 4 (Gene Name=gdhIV)

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Structure of PDB 3ay6 Chain B Binding Site BS02