Structure of PDB 7lk0 Chain C Binding Site BS01

Receptor Information
>7lk0 Chain C (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYS
AVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKV
LPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAIS
SSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEA
GVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPD
IVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAA
LEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETK
DWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTI
LSF
Ligand information
Ligand IDY3D
InChIInChI=1S/C14H17N2O8P/c1-7-13(18)10(9(4-15-7)6-24-25(21,22)23)5-16-11-2-8(14(19)20)3-12(11)17/h4-5,8,11,18H,2-3,6H2,1H3,(H,19,20)(H2,21,22,23)/b16-5+/t8-,11+/m1/s1
InChIKeyXLGFWCHBZWEILL-SNTOBFBISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@H](CC2=O)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2=O)C(=O)O)O
ACDLabs 12.01[C@H](c1c(cnc(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC2=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](CC2=O)C(O)=O)c1O
FormulaC14 H17 N2 O8 P
Name(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7lk0 Chain C Residue 501 [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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PDB7lk0 Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y55 Y85 T141 G142 V143 F177 W178 E235 D263 I265 Q266 K292
Binding residue
(residue number reindexed from 1)		Y19 Y49 T105 G106 V107 F141 W142 E199 D227 I229 Q230 K256
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:7lk0, PDBe:7lk0, PDBj:7lk0
PDBsum7lk0
PubMed34097381
UniProtP04181|OAT_HUMAN Ornithine aminotransferase, mitochondrial (Gene Name=OAT)

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