Structure of PDB 4itu Chain C Binding Site BS01
Receptor Information
>4itu Chain C (length=246) Species:
78245
(Xanthobacter autotrophicus Py2) [
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NRLKNEVIAITGGGAGIGLAIASAALREGAKVALIDLDQGLAERSAAMLS
TGGAVAKGFGADVTKAADITAAITSAEQTIGSLTGLVNNAGIAGFGSVHD
ADAAAWDRIMAVNVTGTFLASKAALAGMLERHKGTIVNFGSVAGLVGIPT
MAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLVQA
RRLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI
Ligand information
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
ChEMBL
CHEMBL1234616
DrugBank
DB00157
ZINC
ZINC000008215403
PDB chain
4itu Chain C Residue 301 [
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Receptor-Ligand Complex Structure
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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 V114 F141 S143 Y156 K160 P186 T188 V189 T192 M194
Binding residue
(residue number reindexed from 1)
G12 G16 I17 D36 L37 A61 D62 V63 N89 V112 F139 S141 Y154 K158 P184 T186 V187 T190 M192
Annotation score
4
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016491
oxidoreductase activity
View graph for
Molecular Function
External links
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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