Structure of PDB 7lk1 Chain B Binding Site BS01

Receptor Information
>7lk1 Chain B (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 IDY37
InChIInChI=1S/C14H18FN2O7P/c1-7-13(18)10(9(4-16-7)6-24-25(21,22)23)5-17-12-3-8(14(19)20)2-11(12)15/h3-4,8,11,17-18H,2,5-6H2,1H3,(H,19,20)(H2,21,22,23)/t8-,11-/m1/s1
InChIKeyYUSFTNIOKSVGAN-LDYMZIIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@H]2F)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[CH](C[CH]2F)C(O)=O)c1O
ACDLabs 12.01C1C(C(=CC1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H]2F)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2F)C(=O)O)O
FormulaC14 H18 F N2 O7 P
Name(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7lk1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lk1 Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase.
Resolution1.79 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)		Y49 G106 V107 F141 W142 E199 D227 I229 Q230 K256 R377
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:7lk1, PDBe:7lk1, PDBj:7lk1
PDBsum7lk1
PubMed34097381
UniProtP04181|OAT_HUMAN Ornithine aminotransferase, mitochondrial (Gene Name=OAT)

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