Structure of PDB 4h8a Chain A Binding Site BS02

Receptor Information
>4h8a Chain A (length=337) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVE
YYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKT
AQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSDPMVVPFGGA
EIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWA
VDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSS
MYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFN
QVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALY
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)		F147 P223 K224
Binding residue
(residue number reindexed from 1)		F147 P223 K224
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H44
Catalytic site (residue number reindexed from 1) H44
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

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Molecular Function
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Biological Process
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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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