Structure of PDB 3mmx Chain C Binding Site BS01

Receptor Information
>3mmx Chain C (length=180) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIITSVESRLQ
MLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGD
MVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSL
LRERYKEKKTCKYLLPEKVQVYIERNGLYE
Ligand information
Ligand IDKJZ
InChIInChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+
InChIKeyHHHUDHYQFQBYIZ-AFUMVMLFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl
ACDLabs 12.01Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl
CACTVS 3.370OC(=O)CN(N=Cc1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2C=NN(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl
FormulaC23 H20 Cl N3 O4
Name[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid
ChEMBLCHEMBL1084868
DrugBank
ZINCZINC000049045725
PDB chain3mmx Chain B Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mmx Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
Resolution2.552 Å
Binding residue
(original residue number in PDB)		Y84 M109 Y112 K115 W116 Y117
Binding residue
(residue number reindexed from 1)		Y76 M101 Y104 K107 W108 Y109
Annotation score1
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:3mmx, PDBe:3mmx, PDBj:3mmx
PDBsum3mmx
PubMed20578699
UniProtC3L5T6|NADD_BACAC Probable nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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