Structure of PDB 1j0b Chain J Binding Site BS01

Receptor Information
>1j0b Chain J (length=325) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPKIFALLAKFPRVELIPWETPIQYLPNISREIGADVYIKRDDLTGLGI
GGNKIRKLEYLLGDALSKGADVVITVGAVHSNHAFVTGLAAKKLGLDAIL
VLRGKEELKGNYLLDKIMGIETRVYDAKDSFELMKYAEEIAEELKREGRK
PYVIPPGGASPIGTLGYVRAVGEIATQSEVKFDSIVVAAGSGGTLAGLSL
GLSILNEDIRPVGIAVGRFGEVMTSKLDNLIKEAAELLGVKVEVRPELYD
YSFGEYGKITGEVAQIIRKVGTREGIILDPVYTGKAFYGLVDLARKGELG
EKILFIHTGGISGTFHYGDKLLSLL
Ligand information
Ligand ID5PA
InChIInChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZMHRUAWWUAOOQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
ACDLabs 10.04O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2
FormulaC12 H17 N2 O7 P
NameN-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID;
N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02849
ZINCZINC000002046991
PDB chain1j0b Chain J Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1j0b Structural and enzymatic properties of 1-aminocyclopropane-1-carboxylate deaminase homologue from Pyrococcus horikoshii
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N53 K54 N82 G157 A188 G190 S191 G192 T194 Y282 T308 G309 G310
Binding residue
(residue number reindexed from 1)		N53 K54 N82 G157 A188 G190 S191 G192 T194 Y282 T308 G309 G310
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K54 Y256 Y282
Catalytic site (residue number reindexed from 1) K54 Y256 Y282
Enzyme Commision number 3.5.99.7: 1-aminocyclopropane-1-carboxylate deaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008660 1-aminocyclopropane-1-carboxylate deaminase activity
GO:0016787 hydrolase activity
GO:0019148 D-cysteine desulfhydrase activity

View graph for
Molecular Function
External links
PDB RCSB:1j0b, PDBe:1j0b, PDBj:1j0b
PDBsum1j0b
PubMed15328614
UniProtO57809|1A1D_PYRHO Putative 1-aminocyclopropane-1-carboxylate deaminase (Gene Name=PH0054)

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