Structure of PDB 1j0d Chain D Binding Site BS01

Receptor Information
>1j0d Chain D (length=341) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGVAKFAKYPLTFGPSPISNLNRLSQHLGSKVNVYAKREDCNSGLAFGGN
TLRKLEYIVPDIVEGDYTHLVSIGGRQSNQTRMVAALAAKLGKKCVLIQE
DWVPIPEAEKDVYNRVGNIELSRIMGADVRVIEDGFDIGMRKSFANALQE
LEDAGHKPYPIPAGCSEHKYGGLGFVGFADEVINQEVELGIKFDKIVVCC
VTGSTTAGILAGMAQYGRQDDVIAIDASFTSEKTKEQTLRIANNTAKLIG
VEHEFKDFTLDTRFAYPCYGVPNEGTIEAIRTCAEQEGVLTDPVYEGKSM
QGLIALIKEDYFKPGANVLYVHLGGAPALSAYSSFFPTKTA
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 chain1j0d Chain D Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j0d Reaction intermediate structures of 1-aminocyclopropane-1-carboxylate deaminase: insight into PLP-dependent cyclopropane ring-opening reaction
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N50 K54 S78 N79 Q80 G164 T202 G203 S204 T205 Y295 L323 G324 G325
Binding residue
(residue number reindexed from 1)		N50 K54 S78 N79 Q80 G164 T202 G203 S204 T205 Y295 L323 G324 G325
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.99.7: 1-aminocyclopropane-1-carboxylate deaminase.
Gene Ontology
Molecular Function
GO:0008660 1-aminocyclopropane-1-carboxylate deaminase activity
GO:0016787 hydrolase activity
GO:0019148 D-cysteine desulfhydrase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009310 amine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1j0d, PDBe:1j0d, PDBj:1j0d
PDBsum1j0d
PubMed12882962
UniProtQ7M523|1A1D_CYBSA 1-aminocyclopropane-1-carboxylate deaminase

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