Structure of PDB 7lon Chain C Binding Site BS01

Receptor Information
>7lon Chain C (length=401) 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
VLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSYGGNPLGCRVAIAALE
VLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDW
DAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILS
F
Ligand information
Ligand ID7QP
InChIInChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1
InChIKeyVMGXIUNFRDERKW-UDZFHETQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](C[CH]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
CACTVS 3.385C[C@@H]1CC[C@H](C[C@@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2C[C@@H](CC[C@H]2C)C(=O)O)O
ACDLabs 12.01Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
FormulaC16 H25 N2 O7 P
Name(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7lon Chain C Residue 502 [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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PDB7lon Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
Resolution1.95 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)		Y18 Y48 T104 G105 V106 F140 W141 E198 D226 I228 Q229 K255
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
View graph for
Cellular Component
External links
PDB RCSB:7lon, PDBe:7lon, PDBj:7lon
PDBsum7lon
PubMed34014654
UniProtP04181|OAT_HUMAN Ornithine aminotransferase, mitochondrial (Gene Name=OAT)

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