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Receptor Information

>4itu Chain D (length=249) 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
MAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLGPE
VQARRLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI

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

4itu Chain D 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	4itu 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 F141 S143 Y156 K160 P186 G187 T188 V189 T192 M194
Binding residue (residue number reindexed from 1)	G12 G16 I17 D36 L37 A61 D62 V63 N89 F139 S141 Y154 K158 P184 G185 T186 V187 T190 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:4itu, PDBe:4itu, PDBj:4itu
PDBsum	4itu
PubMed	23474457
UniProt	A7IQH5\|HCDS3_XANP2 2-(S)-hydroxypropyl-CoM dehydrogenase 3 (Gene Name=xecE3)

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Structure of PDB 4itu Chain D Binding Site BS01