Structure of PDB 4ao4 Chain C Binding Site BS01

Receptor Information
>4ao4 Chain C (length=430) Species: 398267 (Mesorhizobium sp. LUK) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTAEKAQAIAAARNTFARDNPVSAGHHERARRSMPGGNTRSILFHRPFPL
VIAQGTGSRFQDVDGHAYVNFLGEYTAGLFGHSHPVIRAAVERALAVGLN
LSTQTENEALFAEAVCDRFPSIDLVRFTNSGTEANLMALATATAITGRKT
VLAFDGGYHGGLLNFASGHAPTNAPYHVVLGVYNDVEGTADLLKRHGHDC
AAILVEPMLGAGGCVPAERAFLDLLRAEASRCGALLIFDEVMTSRLSGGG
AQEMLGISADLTTLGKYIGGGMSFGAFGGRRDLMERFDPARDGAFAHAGT
FNNNILTMSAGHAALTQIYTRQAASDLSASGDRFRANLNRIAVENQAPLQ
FTGLGSLGTIHFSRAPIRSAGDVRAADQQLKELFFFHMLRKGIYLAPRGM
YALSLEIADAGRDAFAEALADFIGEQRALL
Ligand information
Ligand IDPLK
InChIInChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1
InChIKeyYMKBKDGGJWGJOL-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
ACDLabs 12.01O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
CACTVS 3.370CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O
FormulaC15 H25 N2 O7 P
Name(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID;
R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate
ChEMBL
DrugBank
ZINCZINC000098209308
PDB chain4ao4 Chain C Residue 1445 [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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PDB4ao4 Structural determinants of the beta-selectivity of a bacterial aminotransferase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R54 I56 Y89 G145 T146 Y172 H173 E220 A225 D253 V255 M256 K280
Binding residue
(residue number reindexed from 1)		R40 I42 Y75 G131 T132 Y158 H159 E206 A211 D239 V241 M242 K266
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N52 Y172 E220 D253 M256 K280 A416
Catalytic site (residue number reindexed from 1) N38 Y158 E206 D239 M242 K266 A402
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding

View graph for
Molecular Function
External links
PDB RCSB:4ao4, PDBe:4ao4, PDBj:4ao4
PDBsum4ao4
PubMed22745123
UniProtA3EYF7

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