Structure of PDB 4yry Chain A Binding Site BS03

Receptor Information
>4yry Chain A (length=276) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGGTALNEIVKKVKIAEDVFDFWIHSPSVSKEARPGQFVVIRLHEKGERI
PLTVADTKPEEGLFRMVVKVVGKTTHELSLKKEGDTILDVVGPLGNPSEI
ENYGNVLLVGGGVGIATLYPIAKALKEAGNNITTVLGARTKDYLIMVDEF
KEISDVLLVTDDGSAGMKGVVTDAMDKLFRERKFDICWAVGPTIMMKFCT
LKAREFGVPIWVSLNPIMVDGTGMCGACRVTVSGQIKFACVDGPEFRGEE
VDWDELLKRLAQYREQEKISYERFLK
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 chain4yry Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yry Insights into Flavin-based Electron Bifurcation via the NADH-dependent Reduced Ferredoxin:NADP Oxidoreductase Structure.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K69 G111 G112 V113 G114 G137 A138 R139 V170 V171 V190 G191 P192 I194 M195 M196 F198 S213 N215
Binding residue
(residue number reindexed from 1)		K69 G111 G112 V113 G114 G137 A138 R139 V170 V171 V190 G191 P192 I194 M195 M196 F198 S213 N215
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4yry, PDBe:4yry, PDBj:4yry
PDBsum4yry
PubMed26139605
UniProtQ9X1X4|PYRKH_THEMA Dihydroorotate dehydrogenase B (NAD(+)), electron transfer subunit homolog (Gene Name=TM_1639)

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