Structure of PDB 7xzp Chain B Binding Site BS03

Receptor Information
>7xzp Chain B (length=559) Species: 1261 (Peptostreptococcus anaerobius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEFKTDIEIAQEANPQDIRDIAKKINLSEDDIELYGKYKAKIDYNVLNR
TKSRAGKLILTTAINPTPAGEGKTTTSIGVADALAKLGKNVIAALREPSM
GPVFGIKGGAAGGGYAQVVPMEDINLHFTGDMHAIGAANNLLAAMLDNHV
YQTNSLNINPKRITWRRCVDMNDRQLRNVVDGLGKKVDGVTREDGFDITV
ASEVMAAFCLSNNISELKENLGNIVVAYNYSGKPVTARDLNAHGAMAAIL
KDALKPNLVQTLEGTPAILHGGPFANIAHGCNSIIATKMGMHMADYVVTE
AGFGADLGAEKFLDIKCRKAGIRPDAVIIVATVRALKYNGGVAKDQLNNE
NLEALEKGLPNLLKHIENITQVYKIPAVVAINRFPLDTDAELALVRSKCE
ELGVKVALSEVWANGGEGGIEVANEVLKLIEEGENNFEYCYEEDMTIKEK
LNAIATKIYGADGVNYTKEANKQIAELEELGFGNLPVCVAKTQYSLSDDQ
TKLGRPTGFTIEVRQANISAGAGFVVVMTGEIMKMPGLPKLPAAERIDVD
ENGKISGLF
Ligand information
Ligand IDBER
InChIInChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
InChIKeyYBHILYKTIRIUTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
ACDLabs 10.04O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5
CACTVS 3.341COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
FormulaC20 H18 N O4
NameBERBERINE
ChEMBLCHEMBL295124
DrugBankDB04115
ZINCZINC000003779067
PDB chain7xzp Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7xzp Berberine targets FtfL to suppress intestinal bacteria that promote colorectal carcinogenesis
Resolution2.56 Å
Binding residue
(original residue number in PDB)		Q370 E400 L401 G402
Binding residue
(residue number reindexed from 1)		Q371 E401 L402 G403
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.4.3: formate--tetrahydrofolate ligase.
Gene Ontology
Molecular Function
GO:0004329 formate-tetrahydrofolate ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0035999 tetrahydrofolate interconversion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7xzp, PDBe:7xzp, PDBj:7xzp
PDBsum7xzp
PubMed38049785
UniProtA0A379CIH2

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