Structure of PDB 3mla Chain B Binding Site BS01

Receptor Information
>3mla Chain B (length=184) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPNITSVES
RLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFII
GGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVS
SSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
Ligand information
Ligand IDJJZ
InChIInChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)/b27-16+
InChIKeyOJLFRDWWYAPUAJ-JVWAILMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl
ACDLabs 12.01Clc4cc(NC(=O)CCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)ccc4
CACTVS 3.370Clc1cccc(NC(=O)CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1
CACTVS 3.370Clc1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4ccccc24)c1
FormulaC25 H20 Cl N3 O2
Name4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide
ChEMBLCHEMBL1084866
DrugBank
ZINCZINC000003083921
PDB chain3mla Chain A Residue 190 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mla Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M109 Y112
Binding residue
(residue number reindexed from 1)		M104 Y107
Annotation score1
Binding affinityBindingDB: Ki=1.0e+4nM,IC50=2.5e+4nM
Enzymatic activity
Enzyme Commision number 2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3mla, PDBe:3mla, PDBj:3mla
PDBsum3mla
PubMed20578699
UniProtC3L5T6|NADD_BACAC Probable nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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