Structure of PDB 7lom Chain B Binding Site BS01

Receptor Information
>7lom Chain B (length=402) 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
IVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSYGGNPLGCRVAIAAL
EVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKD
WDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTIL
SF
Ligand information
Ligand IDY8P
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+/m0/s1
InChIKeyVMGXIUNFRDERKW-FGBBXPCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[C@@H]2C)C(=O)O)O
CACTVS 3.385C[CH]1CC[CH](C[CH]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
CACTVS 3.385C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
ACDLabs 12.01Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
FormulaC16 H25 N2 O7 P
Name(3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7lom Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lom Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y85 G142 V143 F177 W178 E230 E235 D263 I265 K292
Binding residue
(residue number reindexed from 1)		Y49 G106 V107 F141 W142 E194 E199 D227 I229 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:7lom, PDBe:7lom, PDBj:7lom
PDBsum7lom
PubMed34014654
UniProtP04181|OAT_HUMAN Ornithine aminotransferase, mitochondrial (Gene Name=OAT)

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