Structure of PDB 4h8a Chain B Binding Site BS02

Receptor Information
>4h8a Chain B (length=313) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVEYY
AERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQ
QNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSDPMVVPFGGAEI
YYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVD
KNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMY
DDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQV
YYPGQDQDIKQRK
Ligand information
Ligand IDNAI
InChIInChI=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
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341NC(=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 1.5.0c1nc(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 3.341NC(=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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4h8a Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h8a Structural and functional insights into (s)-ureidoglycolate dehydrogenase, a metabolic branch point enzyme in nitrogen utilization.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		H44 H116 G118 I120 S140 T156 P158 F173 D174 A176 Y303 G306 D308 Q309
Binding residue
(residue number reindexed from 1)		H42 H114 G116 I118 S138 T154 P156 F171 D172 A174 Y301 G304 D306 Q307
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H44
Catalytic site (residue number reindexed from 1) H42
Enzyme Commision number 1.1.1.350: ureidoglycolate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0009040 ureidoglycolate dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0000256 allantoin catabolic process
GO:0006144 purine nucleobase metabolic process
GO:0009442 allantoin assimilation pathway
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4h8a, PDBe:4h8a, PDBj:4h8a
PDBsum4h8a
PubMed23284870
UniProtP77555|ALLD_ECOLI Ureidoglycolate dehydrogenase (NAD(+)) (Gene Name=allD)

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