Structure of PDB 7nnw Chain B Binding Site BS01

Receptor Information
>7nnw Chain B (length=294) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIRHFLRDDDLSPAEQAEVLELAAELKKDPVSRRPLQGPRGVAVIFDKNS
TRTRFSFELGIAQLGGHAVVVDSGQLGRDETLQDTAKVLSRYVDAIVWRT
FGQERLDAMASVATVPVINALSDEFHPCQVLADLQTIAERKGALRGLRLS
YFGDGANNMAHSLLLGGVTAGIHVTVAAPEGFLPDPSVRAAAERRAQDTG
ASVTVTADAHAAAAGADVLVTDTWTVKPFRPFQLNSRLLALADSDAIVLH
CLPAHRGDEITDAVMDGPASAVWDEAENRLHAQKALLVWLLERS
Ligand information
Ligand ID98T
InChIInChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKeyPXNOLLHARLSLHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(O)c(I)c1
OpenEye OEToolkits 2.0.6COC(=O)c1ccc(c(c1)I)O
FormulaC8 H7 I O3
Namemethyl 3-iodanyl-4-oxidanyl-benzoate
ChEMBL
DrugBank
ZINCZINC000002548331
PDB chain7nnw Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nnw A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L78 T87 V90 L91 Y94
Binding residue
(residue number reindexed from 1)		L76 T85 V88 L89 Y92
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R101 H128 Q131 D224 C264 R292
Catalytic site (residue number reindexed from 1) R99 H126 Q129 D222 C251 R279
Enzyme Commision number 2.1.3.3: ornithine carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004585 ornithine carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006526 L-arginine biosynthetic process
GO:0006591 ornithine metabolic process
GO:0019240 citrulline biosynthetic process
GO:0042450 arginine biosynthetic process via ornithine
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nnw, PDBe:7nnw, PDBj:7nnw
PDBsum7nnw
PubMed
UniProtP9WIT9|OTC_MYCTU Ornithine carbamoyltransferase (Gene Name=argF)

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