Structure of PDB 4zp1 Chain D Binding Site BS02

Receptor Information
>4zp1 Chain D (length=565) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNEL
NCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAP
NNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHV
IKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEE
TLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFP
EENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDP
KKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAG
ELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLP
NGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVA
QMVRLKLPVIIFLINNYGYTIAVMIHDGPYNNIKNWDYAGLMEVFNGNGG
YDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKW
GKRVAAANSRKPVNK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4zp1 Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zp1 Tuning and Switching Enantioselectivity of Asymmetric Carboligation in an Enzyme through Mutational Analysis of a Single Hot Spot.
Resolution2.205 Å
Binding residue
(original residue number in PDB)		D440 N467 G469
Binding residue
(residue number reindexed from 1)		D439 N466 G468
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D27 Y28 E50 Y73 H113 H114 L116 G117 C168 Y290 T388 G413 D440 N467 G469 I472 A473
Catalytic site (residue number reindexed from 1) D26 Y27 E49 Y72 H112 H113 L115 G116 C167 Y289 T387 G412 D439 N466 G468 I471 A472
Enzyme Commision number 4.1.1.1: pyruvate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004737 pyruvate decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
Biological Process
GO:0000949 aromatic amino acid family catabolic process to alcohol via Ehrlich pathway
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zp1, PDBe:4zp1, PDBj:4zp1
PDBsum4zp1
PubMed26488818
UniProtP06672|PDC_ZYMMO Pyruvate decarboxylase (Gene Name=pdc)

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