Structure of PDB 7q9z Chain BBB Binding Site BS01

Receptor Information
>7q9z Chain BBB (length=427) Species: 243365 (Chromobacterium violaceum ATCC 12472) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVMTRGEGVYLWDSEGNKIIDGMAGLWCVNVGYGRKDFAEAARRQMEEL
PFYNTFFKTTHPAVVELSSLLAEVTPAGFDRVFYTNSGSESVDTMIRMVR
RYWDVQGKPEKKTLIGRWNGYHGSTIGGASLGGMKYMHEQGDLPIPGMAH
IEQPWWYKHGKDMTPDEFGVVAARWLEEKILEIGADKVAAFVGEPIQGAG
GVIVPPATYWPEIERICRKYDVLLVADEVICGFGRTGEWFGHQHFGFQPD
LFTAAKGLSSGYLPIGAVFVGKRVAEGLIAGGDFNHGFTYSGHPVCAAVA
HANVAALRDEGIVQRVKDDIGPYMQKRWRETFSRFEHVDDVRGVGMVQAF
TLVKNKAKRELFPDFGEIGTLCRDIFFRNNLIMRACGDHIVSAPPLVMTR
AEVDEMLAVAERCLEEFEQTLKARGLA
Ligand information
Ligand IDAN7
InChIInChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+
InChIKeyFYMYHYJKCICXRI-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O
ACDLabs 12.01O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O
FormulaC11 H12 N O8 P
Name(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
ChEMBL
DrugBank
ZINCZINC000058631618
PDB chain7q9z Chain BBB Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q9z Aminotransferase from Chromobacterium violaceum in complex with PLP-pyruvate adduct.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W60 S119 G120 S121 Y153 H154 G155 E226 V261
Binding residue
(residue number reindexed from 1)		W28 S87 G88 S89 Y121 H122 G123 E194 V229
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.62: adenosylmethionine--8-amino-7-oxononanoate transaminase.
Gene Ontology
Molecular Function
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7q9z, PDBe:7q9z, PDBj:7q9z
PDBsum7q9z
PubMed
UniProtQ7NWG4

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