Structure of PDB 5vyu Chain A Binding Site BS01

Receptor Information
>5vyu Chain A (length=244) Species: 224914 (Brucella melitensis bv. 1 str. 16M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAPNTRVLVAGYGLPAEFCVTTLIGMGVEIDKIAVATHREDNRNCGLHS
MLRLRNIQFTTAAANSEEFYEFGANFAPDMIISMHYRSLIPGRFLKLAKK
GSVNLHPSLLPAYRGTNSVAWVIINGESETGFSYHRMDENADTGAILLQE
RISVEETDTAFSLFHRQIARAMLRLEEVILKLDQGDPGFAQLGEASYYAR
ELPFGGVIDPRWSEVQIDRFIRAMFFPPFPPAVLYYVPSIDIYR
Ligand information
Ligand ID1YA
InChIInChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13-/m0/s1
InChIKeyAUFGTPPARQZWDO-AAEUAGOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N)C=O
CACTVS 3.385NC1=NC2=C(N[CH](CN2)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
CACTVS 3.385NC1=NC2=C(N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3=C(N2)C(=O)NC(=N3)N)C=O
ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
FormulaC20 H23 N7 O7
NameN-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain5vyu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vyu Biochemical Characterization of WbkC, an N-Formyltransferase from Brucella melitensis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y87 R88 S89 L90 I91 N105 M138 D139 E140 N141 A142
Binding residue
(residue number reindexed from 1)		Y86 R87 S88 L89 I90 N104 M137 D138 E139 N140 A141
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N105 H107 S134 D143
Catalytic site (residue number reindexed from 1) N104 H106 S133 D142
Enzyme Commision number 2.1.2.14: GDP-perosamine N-formyltransferase.
Gene Ontology
Molecular Function
GO:0004479 methionyl-tRNA formyltransferase activity
GO:0008446 GDP-mannose 4,6-dehydratase activity
GO:0016740 transferase activity
Biological Process
GO:0006413 translational initiation
GO:0009058 biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0071951 conversion of methionyl-tRNA to N-formyl-methionyl-tRNA
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vyu, PDBe:5vyu, PDBj:5vyu
PDBsum5vyu
PubMed28636341
UniProtF8WJP6|WBKC_BRUME GDP-perosamine N-formyltransferase (Gene Name=wbkC)

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