Structure of PDB 4za9 Chain A Binding Site BS01

Receptor Information
>4za9 Chain A (length=497) Species: 425011 (Aspergillus niger CBS 513.88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPL
FNNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDK
MLSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQ
TYGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKE
GRSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDT
NDLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNR
ITYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAP
FESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLV
GDDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHR
GGKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFS
Ligand information
Ligand ID4MJ
InChIInChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1
InChIKeyONNNUKUOTDQQGL-YPAYRVMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3
OpenEye OEToolkits 1.9.2Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C
ACDLabs 12.01c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O
FormulaC30 H37 N4 O10 P
Name1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol;
phenylpyruvate derived adduct to prenylated FMN cofactor
ChEMBL
DrugBank
ZINCZINC000263620848
PDB chain4za9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4za9 New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Resolution1.01 Å
Binding residue
(original residue number in PDB)		T153 N168 S170 I171 A172 R173 Q190 H191 S223 S224 M225 P226 I327 K391 F437 L439
Binding residue
(residue number reindexed from 1)		T151 N166 S168 I169 A170 R171 Q188 H189 S221 S222 M223 P224 I325 K389 F435 L437
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.102: phenacrylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0009074 aromatic amino acid family catabolic process
GO:0018966 styrene metabolic process
GO:0033494 ferulate metabolic process
GO:0046281 cinnamic acid catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4za9, PDBe:4za9, PDBj:4za9
PDBsum4za9
PubMed26083754
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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