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Receptor Information

>4gh5 Chain B (length=245) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NRLKNEVIAITGGGAGIGLAIASAALREGAKVALIDLDQGLAERSAAMLS
TGGAVAKGFGADVTKAADITAAITSAEQTIGSLTGLVNNAGIAGFGSVHD
ADAAAWDRIMAVNVTGTFLASKAALAGMLERHKGTIVNFGSVAGLVGIPT
MAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLQAR
RLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI

Ligand ID

NAD

InChI

InChI=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

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

Software	SMILES
CACTVS 3.341	NC(=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 1.5.0	c1cc(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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

4gh5 Chain B Residue 301 [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	4gh5 Crystal structures of S-HPCDH reveal determinants of stereospecificity for R- and S-hydroxypropyl-coenzyme M dehydrogenases.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	G14 G18 I19 D38 L39 A63 D64 V65 N91 V114 F141 S143 Y156 K160 P186 V189 T192 G193 M194
Binding residue (residue number reindexed from 1)	G12 G16 I17 D36 L37 A61 D62 V63 N89 V112 F139 S141 Y154 K158 P184 V187 T190 G191 M192
Annotation score	4

Catalytic site (original residue number in PDB)	G18 N115 S143 Y156 K160
Catalytic site (residue number reindexed from 1)	G16 N113 S141 Y154 K158
Enzyme Commision number	1.1.1.269: 2-(S)-hydroxypropyl-CoM dehydrogenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity

PDB	RCSB:4gh5, PDBe:4gh5, PDBj:4gh5
PDBsum	4gh5
PubMed	23474457
UniProt	A7IQH5\|HCDS3_XANP2 2-(S)-hydroxypropyl-CoM dehydrogenase 3 (Gene Name=xecE3)

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Structure of PDB 4gh5 Chain B Binding Site BS01