Structure of PDB 7xzp Chain A Binding Site BS01

Receptor Information
>7xzp Chain A (length=557) Species: 1261 (Peptostreptococcus anaerobius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFKTDIEIAQEANPQDIRDIAKKINLSEDDIELYGKYKAKIDYNVLNRTK
SRAGKLILTTAINPTPAGEGKTTTSIGVADALAKLGKNVIAALREPSMGP
VFGIKGGAAGGGYAQVVPMEDINLHFTGDMHAIGAANNLLAAMLDNHVYQ
TNSLNINPKRITWRRCVDMNDRQLRNVVDGLGKKVDGVTREDGFDITVAS
EVMAAFCLSNNISELKENLGNIVVAYNYSGKPVTARDLNAHGAMAAILKD
ALKPNLVQTLEGTPAILHGGPFANIAHGCNSIIATKMGMHMADYVVTEAG
FGADLGAEKFLDIKCRKAGIRPDAVIIVATVRALKYNGGVAKDQLNNENL
EALEKGLPNLLKHIENITQVYKIPAVVAINRFPLDTDAELALVRSKCEEL
GVKVALSEVWANGGEGGIEVANEVLKLIEEGENNFEYCYEEDMTIKEKLN
AIATKIYGADGVNYTKEANKQIAELEELGFGNLPVCVAKTQYSLSDDQTK
LGRPTGFTIEVRQANISAGAGFVVVMTGEIMKMPGLPKLPAAERIDVDEN
GKISGLF
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 A 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)		V149 Q151 T152 N153 P159 Y229
Binding residue
(residue number reindexed from 1)		V148 Q150 T151 N152 P158 Y228
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

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

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