Structure of PDB 8ez1 Chain A Binding Site BS01

Receptor Information
>8ez1 Chain A (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSA
VNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVL
PMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISS
STDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAG
VVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDI
VLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAAL
EVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKD
WDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTIL
SF
Ligand information
Ligand IDX8B
InChIInChI=1S/C14H15N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h3-5,15,17H,2,6H2,1H3,(H,18,19)(H2,20,21,22)/b8-3+,15-12+
InChIKeyNSAJRPMHFRLIPA-LEGHTLSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=C2CC(=CC2=N)C(O)=O)c1O
ACDLabs 12.01Oc1c(\C=C2/CC(=CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=N)C(O)=O)c1O
FormulaC14 H15 N2 O7 P
Name(3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid;
3-Amino-4-fluorocyclopentenecarboxylic Acid
ChEMBL
DrugBank
ZINC
PDB chain8ez1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ez1 Structural and Mechanistic Basis for the Inactivation of Human Ornithine Aminotransferase by (3 S ,4 S )-3-Amino-4-fluorocyclopentenecarboxylic Acid.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		Y85 G142 V143 F177 W178 E235 D263 I265 Q266 K292 R413
Binding residue
(residue number reindexed from 1)		Y48 G105 V106 F140 W141 E198 D226 I228 Q229 K255 R376
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.13: ornithine aminotransferase.
Gene Ontology
Molecular Function
GO:0004587 ornithine aminotransferase activity
GO:0005515 protein binding
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Biological Process
GO:0007601 visual perception
GO:0010121 arginine catabolic process to proline via ornithine
GO:0019544 arginine catabolic process to glutamate
GO:0055129 L-proline biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ez1, PDBe:8ez1, PDBj:8ez1
PDBsum8ez1
PubMed36770800
UniProtP04181|OAT_HUMAN Ornithine aminotransferase, mitochondrial (Gene Name=OAT)

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