Structure of PDB 3mlb Chain B Binding Site BS01

Receptor Information
>3mlb Chain B (length=185) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHNITSVE
SRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFI
IGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAV
SSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
Ligand information
Ligand IDLJZ
InChIInChI=1S/C28H24Cl2N6O4/c29-21-5-1-3-7-23(21)33-25(37)13-15-27(39)35-31-17-19-9-11-20(12-10-19)18-32-36-28(40)16-14-26(38)34-24-8-4-2-6-22(24)30/h1-12,17-18H,13-16H2,(H,33,37)(H,34,38)/b19-17-,20-18-,35-31+,36-32+
InChIKeyHTJQQXMFDMUXSX-MDQGHDFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1)Cl)NC(=O)CCC(=O)/N=N/C=C2C=CC(=C/N=N/C(=O)CCC(=O)Nc3c(cccc3)Cl)C=C2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)NC(=O)CCC(=O)N=NC=C2C=CC(=CN=NC(=O)CCC(=O)Nc3ccccc3Cl)C=C2)Cl
ACDLabs 12.01Clc1ccccc1NC(=O)CCC(=O)/N=N/C=C3\C=C/C(=C\N=N\C(=O)CCC(=O)Nc2ccccc2Cl)C=C3
CACTVS 3.370Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl
FormulaC28 H24 Cl2 N6 O4
Name4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]
ChEMBL
DrugBank
ZINC
PDB chain3mlb Chain A Residue 192 [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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PDB3mlb Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I21 F103 I105 G106 M109 Y112 W116
Binding residue
(residue number reindexed from 1)		I21 F99 I101 G102 M105 Y108 W112
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.80,IC50=16uM
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:3mlb, PDBe:3mlb, PDBj:3mlb
PDBsum3mlb
PubMed20578699
UniProtC3L5T6|NADD_BACAC Probable nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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