Structure of PDB 5vld Chain A Binding Site BS02

Receptor Information
>5vld Chain A (length=430) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIKTYHLSNLTQTELLSLKSRPRIDFSSVFDIVNPIVDDVHAHGDAAVKQ
YTSKFDKVDLENIVELVSDLPDPVLDPAIKEAFDVAYSNIYAFHAAQKSP
EKSVENMKGVQCKRVARSINSVGLYVPGGTAVLPSTALMLAVPAQIAGCK
TIVLANPPTRDTCKEVLYCAKKAGVTHLLKAGGAQAISAMAWGTETCPKV
EKIFGPGNQYVTAAKMILQNSEAMVSIDMPAGPSEVLVIADKHAIPSHVA
ADLLSQAEHGPDSQVVLVIAGDGVDQNAIQEEVSKQCQSLPRGEFAAKAL
SHSFIVHARDMLEAITFSNMYAPEHLIINVKDAEKWESFIENAGSVFLGS
WTPESVGDYASGTNHVLPTYGYARMYSGVSLDSFLKYITVQSLTEEGLRK
LGPYVETMAEVEGLEAHKRAVTLRLQDIEA
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 A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 G226 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 G183 P206 G207 N208 Y210 A231 G232 S234 H259 E324 H365 V366 L367
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q299 H302 E367 H368 D401 H460
Catalytic site (residue number reindexed from 1) Q256 H259 E324 H325 D358 H417
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

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

[Back to BioLiP]