Structure of PDB 7kz5 Chain B Binding Site BS01

Receptor Information
>7kz5 Chain B (length=439) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTTISGHSKDNLALLKCLQGETKEKEFEISNVLPNHKMKEKLFRENKLK
IDIDIEKDIFNYSRKNIQKIEFMPVNRLISQSEIDGIIGTLKEVLPTGQF
TSGPFSKKLEEVIGDYLNKKYVIATSSGTDALMVSLLSIGIQPGDEVIMP
ANSFAATENAVLAIGAKPVFVDIDHKSYCIDPLKIEEAITQKTKCILPVH
LYGKQCDMKRIREIADVYQLRIIEDACQAIGSSNLGEYGDIIILSFNPYK
NFGVCGKAGAIVTNNENLAIRCNQYSYHGFEVDKKNKKVLDFGFNSKIDN
LQAAIGLERIKFLSYNNLKRVFLAQRYIRNLKELEDRELIKLPRMTEDNV
WHLFPIRIINGRRDEVKNKLYQLYNIETDIYYPVLSHKHNTKLVKKNYMQ
DTLLNTEQVHKEILHLPLHPNMLLEEQNFVLEGLINVNK
Ligand information
Ligand IDO1G
InChIInChI=1S/C14H22N2O13P2/c1-6-11(17)8(7(2-15-6)4-27-30(21,22)23)3-16-10-12(18)9(5-28-31(24,25)26)29-14(20)13(10)19/h2-3,9-10,12-14,17-20H,4-5H2,1H3,(H2,21,22,23)(H2,24,25,26)/b16-3+/t9-,10+,12-,13-,14+/m1/s1
InChIKeyQZSIYKBKRPMGJB-ZKLPQXMUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)O)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O)COP(=O)(O)O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P](O)(O)=O)[CH]2O)c1O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@H]2O)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(O)O)C
FormulaC14 H22 N2 O13 P2
Name3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-D-glucose;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000098209310
PDB chain7kz5 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kz5 Snapshots along the catalytic path of KabA, a PLP-dependent aminotransferase required for kanosamine biosynthesis in Bacillus cereus UW85.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T105 Y281 K289 N299
Binding residue
(residue number reindexed from 1)		T101 Y277 K285 N295
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.1: aspartate transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kz5, PDBe:7kz5, PDBj:7kz5
PDBsum7kz5
PubMed33984505
UniProtC0JRF5

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