Structure of PDB 4zac Chain D Binding Site BS02

Receptor Information
>4zac Chain D (length=503) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKLNPALEFRDFIQVLKDEDDLIEITEEIDPNLEVGAIMRKAYESHLPA
PLFKNLKGASKDLFSILGCPAGLRSKEKGDHGRIAHHLGLDPKTTIKEII
DYLLECKEKEPLPPITVPVSSAPCKTHILSEEKIHLQSLPTPYLHVSDGG
KYLQTYGMWILQTPDKKWTNWSIARGMVVDDKHITGLVIKPQHIRQIADS
WAAIGKANEIPFALCFGVPPAAILVSSMPIPEGVSESDYVGAILGESVPV
VKCETNDLMVPATSEMVFEGTLSLTDTHLEGPFGEMHGYVFKSQGHPCPL
YTVKAMSYRDNAILPVSNPGLCTDETHTLIGSLVATEAKELAIESGLPIL
DAFMPYEAQALWLILKVDLKGLQALKTTPEEFCKKVGDIYFRTKVGFIVH
EIILVADDIDIFNFKEVIWAYVTRHTPVADQMAFDDVTSFPLAPFVSQSS
RSKTMKGGKCVTNCIFRQQYERSFDYITCNFEKGYPKGLVDKVNENWKRY
GYK
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 chain4zac Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zac New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T155 N170 I173 A174 R175 Q192 H193 S227 M228 P229 E285 S317 I330 K394
Binding residue
(residue number reindexed from 1)		T155 N170 I173 A174 R175 Q192 H193 S227 M228 P229 E285 S317 I330 K394
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.102: phenacrylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0033494 ferulate metabolic process
GO:0046281 cinnamic acid catabolic process
GO:1901067 ferulate 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:4zac, PDBe:4zac, PDBj:4zac
PDBsum4zac
PubMed26083754
UniProtQ03034|FDC1_YEAST Ferulic acid decarboxylase 1 (Gene Name=FDC1)

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