Structure of PDB 3mla Chain A Binding Site BS01

Receptor Information
>3mla Chain A (length=188) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNI
TSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQ
FHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIP
EFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYE
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)		I7 G8 I104 I105 G106 M109 K115 W116
Binding residue
(residue number reindexed from 1)		I7 G8 I104 I105 G106 M109 K115 W116
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
View graph for
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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