Structure of PDB 7mgt Chain A Binding Site BS02

Receptor Information
>7mgt Chain A (length=319) Species: 160 (Treponema pallidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVREYSRAELVIGTLCRVRVYSKRPAAEVHAALEEVFTLLQQQEMVLSA
NRDDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGTFNPALGAV
VKLWNVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQAGMQLDLG
AIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGAQRLEWNVGIR
DPHGPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDPVTGFPAHTDVD
SVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDALFIFPDKRVRA
SAGIVDRVRVLDARFVLER
Ligand information
Ligand IDZD4
InChIInChI=1S/C10H14ClN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKeyPOWNGKCXGCOKLX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H14 Cl N5 O10 P2
Name2-chloroadenosine 5'-(trihydrogen diphosphate)
ChEMBL
DrugBank
ZINC
PDB chain7mgt Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7mgt Inhibition of bacterial FMN transferase: A potential avenue for countering antimicrobial resistance.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		F97 N98 P99 L101 D159 G161 A162 K165 S240 H256 I258 T288
Binding residue
(residue number reindexed from 1)		F93 N94 P95 L97 D148 G150 A151 K154 S219 H235 I237 T267
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.180: FAD:protein FMN transferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017013 protein flavinylation
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mgt, PDBe:7mgt, PDBj:7mgt
PDBsum7mgt
PubMed34796555
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

[Back to BioLiP]