Structure of PDB 4za7 Chain A Binding Site BS02

Receptor Information
>4za7 Chain A (length=500) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLF
NNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKM
LSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQT
YGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEG
RSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTN
DLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRI
TYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPF
ESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVG
DDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRG
GKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSHHHH
Ligand information
Ligand IDFZZ
InChIInChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1
InChIKeyVYQCRFJWAWALRP-IYOUNJFTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C
OpenEye OEToolkits 1.7.6Cc1cc2c3c(c1C)C(CC3=NC4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
ACDLabs 12.01O=C1NC(=O)N=C4C1N=C2CC(c3c2c(cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)C
FormulaC22 H29 N4 O9 P
Name1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol
ChEMBL
DrugBank
ZINCZINC000230586059
PDB chain4za7 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4za7 New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		T153 N168 S170 I171 A172 R173 L185 Q190 H191 S223 S224 M225 P226 I327 K391
Binding residue
(residue number reindexed from 1)		T150 N165 S167 I168 A169 R170 L182 Q187 H188 S220 S221 M222 P223 I324 K388
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:4za7, PDBe:4za7, PDBj:4za7
PDBsum4za7
PubMed26083754
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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