Structure of PDB 6rqa Chain B Binding Site BS02

Receptor Information
>6rqa Chain B (length=322) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHMLVVAEKEIAGLMTPEAAFEAIEAVFASMARRKAYNFPVVREAIGHED
ALYGFKGGFDASALVLGLKAGGYWPNNQKHNLINHQSTVFLFDPDTGRVS
AAVGGNLLTALRTAAASAVSIKYLAPKGAKVLGMIGAGHQSAFQMRAAAN
VHRFEKVIGWNPHPEMLSRLADTAAELGLPFEAVELDRLGAEADVIVSIT
SSFSPLLMNEHVKGPTHIAAMGTDTKGKQELDPALVARARIFTDEVAQSV
SIGECQHAIAAGLIREDQVGELGAVVAGDDPGRGDAEVTIFDGTGVGLQD
LAVAQAVVELAKHKGVAQEVEI
Ligand information
Ligand ID7MT
InChIInChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
InChIKeyJWLMJALAUZUFRC-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
CACTVS 3.385O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
FormulaC20 H23 N5 O4 Tb
NameTb-Xo4
ChEMBL
DrugBank
ZINC
PDB chain6rqa Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rqa Marine Proteobacteria metabolize glycolate via the beta-hydroxyaspartate cycle.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		E47 D48 N74
Binding residue
(residue number reindexed from 1)		E49 D50 N76
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
GO:0070404 NADH binding
Biological Process
GO:0009436 glyoxylate catabolic process
GO:0046296 glycolate catabolic process
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:6rqa, PDBe:6rqa, PDBj:6rqa
PDBsum6rqa
PubMed31723261
UniProtA1B8Z0|BHCD_PARDP Iminosuccinate reductase (Gene Name=bhcD)

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