Structure of PDB 7xzo Chain C Binding Site BS01

Receptor Information
>7xzo Chain C (length=561) Species: 1261 (Peptostreptococcus anaerobius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMMEFKTDIEIAQEANPQDIRDIAKKINLSEDDIELYGKYKAKIDYNVL
NRTKSRAGKLILTTAINPTPAGEGKTTTSIGVADALAKLGKNVIAALREP
SMGPVFGIKGGAAGGGYAQVVPMEDINLHFTGDMHAIGAANNLLAAMLDN
HVYQTNSLNINPKRITWRRCVDMNDRQLRNVVDGLGKKVDGVTREDGFDI
TVASEVMAAFCLSNNISELKENLGNIVVAYNYSGKPVTARDLNAHGAMAA
ILKDALKPNLVQTLEGTPAILHGGPFANIAHGCNSIIATKMGMHMADYVV
TEAGFGADLGAEKFLDIKCRKAGIRPDAVIIVATVRALKYNGGVAKDQLN
NENLEALEKGLPNLLKHIENITQVYKIPAVVAINRFPLDTDAELALVRSK
CEELGVKVALSEVWANGGEGGIEVANEVLKLIEEGENNFEYCYEEDMTIK
EKLNAIATKIYGADGVNYTKEANKQIAELEELGFGNLPVCVAKTQYSLSD
DQTKLGRPTGFTIEVRQANISAGAGFVVVMTGEIMKMPGLPKLPAAERID
VDENGKISGLF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7xzo Chain C 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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PDB7xzo Berberine targets FtfL to suppress intestinal bacteria that promote colorectal carcinogenesis
Resolution2.31 Å
Binding residue
(original residue number in PDB)		G71 K72 T73 T74 N381 F383 W411
Binding residue
(residue number reindexed from 1)		G74 K75 T76 T77 N384 F386 W414
Annotation score5
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:7xzo, PDBe:7xzo, PDBj:7xzo
PDBsum7xzo
PubMed38049785
UniProtA0A379CIH2

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