Structure of PDB 5vld Chain E Binding Site BS03

Receptor Information
>5vld Chain E (length=432) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIKTYHLSNLTQTELLSLKSRPRIDFSSVFDIVNPIVDDVHAHGDAAVKQ
YTSKFDKVDLENIVELVSDLPDPVLDPAIKEAFDVAYSNIYAFHAAQKSP
EKSVENMKGVQCKRVARSINSVGLYVPGGTAVLPSTALMLAVPAQIAGCK
TIVLANPPTRDGTTCKEVLYCAKKAGVTHLLKAGGAQAISAMAWGTETCP
KVEKIFGPGNQYVTAAKMILQNSEAMVSIDMPAGPSEVLVIADKHAIPSH
VAADLLSQAEHGPDSQVVLVIAGDGVDQNAIQEEVSKQCQSLPRGEFAAK
ALSHSFIVHARDMLEAITFSNMYAPEHLIINVKDAEKWESFIENAGSVFL
GSWTPESVGDYASGTNHVLPTYGYARMYSGVSLDSFLKYITVQSLTEEGL
RKLGPYVETMAEVEGLEAHKRAVTLRLQDIEA
Ligand information
Ligand IDNAD
InChIInChI=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
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5vld Chain E Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5vld Structures of Medicago truncatula L-Histidinol Dehydrogenase Show Rearrangements Required for NAD(+) Binding and the Cofactor Positioned to Accept a Hydride.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		F96 D97 Y166 P168 G170 T171 P249 G250 N251 Y253 A274 G275 S277 H302 E367 H408 V409 L410
Binding residue
(residue number reindexed from 1)		F55 D56 Y125 P127 G129 T130 P208 G209 N210 Y212 A233 G234 S236 H261 E326 H367 V368 L369
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q299 H302 E367 H368 D401 H460
Catalytic site (residue number reindexed from 1) Q258 H261 E326 H327 D360 H419
Enzyme Commision number 1.1.1.23: histidinol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004399 histidinol dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0000105 L-histidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vld, PDBe:5vld, PDBj:5vld
PDBsum5vld
PubMed28874718
UniProtG7IKX3

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