Structure of PDB 7abn Chain M Binding Site BS03

Receptor Information
>7abn Chain M (length=494) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRSALDFRHFVDHLRRQGDLVDVHTEVDANLEIGAITRRVYERRAPAPL
FHNIRDSLPGARVLGAPAGLRADRARAHSRLALHFGLPEHSGPRDIVAML
RAAMRAEPIAPRRLERGPVQENVWLGEQVDLTRFPVPLLHEQDGGRYFGT
YGFHVVQTPDGSWDSWSVGRLMLVDRNTLAGPTIPTQHIGIIREQWRRLG
KPTPWAMALGAPPAALAAAGMPLPEGVSEAGYVGALVGEPVEVVRTQTNG
LWVPANTEIVLEGEISLDETALEGPMGEYHGYSFPIGKPQPLFHVHALSF
RDQPILPICVAGTPPEENHTIWGTMISAQLLDVAQNAGLPVDMVWCSYEA
ATCWAVLSIDVQRLAALGTDAAAFAARVAETVFGSHAGHLVPKLILVGND
IDVTEIDQVVWALATRAHPLHDHFAFPQIRDFPMVPYLDAEDKARGSGGR
LVINCLYPEQFAGQMRAATASFRHAYPTALRRRVEERWSDYGFG
Ligand information
Ligand ID4LU
InChIInChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1
InChIKeyKOUJZPGFPGLHCZ-IYOUNJFTSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CCC(C)(C)c(c1C)c24
OpenEye OEToolkits 1.9.2Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)(C)C
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CCC(C)(C)c(c1C)c24
ACDLabs 12.01c1c3c4c(c(c1C)C)C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O)COP(O)(O)=O)O)O)C
FormulaC22 H30 N4 O9 P
Name1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol;
prenylated-FMN iminium form
ChEMBL
DrugBank
ZINCZINC000263614449
PDB chain7abn Chain M Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7abn Structure and Mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-Dependent Pyrrole-2-carboxylic Acid Decarboxylase Linked to Virulence.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T150 S167 V168 G169 R170 Q187 H188 A219 G220 M221 P222 C309 N318 W322 H386
Binding residue
(residue number reindexed from 1)		T150 S167 V168 G169 R170 Q187 H188 A219 G220 M221 P222 C309 N318 W322 H386
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.93: pyrrole-2-carboxylate decarboxylase.
Gene Ontology
Molecular Function
GO:0008694 3-octaprenyl-4-hydroxybenzoate carboxy-lyase activity
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006744 ubiquinone biosynthetic process
GO:0009056 catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7abn, PDBe:7abn, PDBj:7abn
PDBsum7abn
PubMed33763291
UniProtQ9I6N5|P2CDC_PSEAE Pyrrole-2-carboxylic acid decarboxylase (Gene Name=hudA)

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