Structure of PDB 1c3v Chain A Binding Site BS02

Receptor Information
>1c3v Chain A (length=245) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGVLGAKGKVGTTMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVI
DFTHPDVVMGNLEFLIDNGIHAVVGTTGFTAERFQQVESWLVAKPNTSVL
IAPNFAIGAVLSMHFAKQAARFFDSAEVIELHHPHKADAPSGTAARTAKL
IAEARKGLPPNPDATSTSLPGARGADVDGIPVHAVRLAGLVAHQEVLFGT
EGETLTIRHDSLDRTSFVPGVLLAVRRIAERPGLTVGLEPLLDLH
Ligand information
Ligand IDPDC
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyWJJMNDUMQPNECX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1nc(C(=O)O)ccc1
CACTVS 3.341OC(=O)c1cccc(n1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(nc(c1)C(=O)O)C(=O)O
FormulaC7 H5 N O4
NamePYRIDINE-2,6-DICARBOXYLIC ACID;
DIPICOLINIC ACID
ChEMBLCHEMBL284104
DrugBankDB04267
ZINCZINC000000105246
PDB chain1c3v Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c3v The three-dimensional structures of the Mycobacterium tuberculosis dihydrodipicolinate reductase-NADH-2,6-PDC and -NADPH-2,6-PDC complexes. Structural and mutagenic analysis of relaxed nucleotide specificity
Resolution2.39 Å
Binding residue
(original residue number in PDB)		T577 N604 K636 S641 G642 T643 A692
Binding residue
(residue number reindexed from 1)		T77 N104 K136 S141 G142 T143 A192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H632 K636
Catalytic site (residue number reindexed from 1) H132 K136
Enzyme Commision number 1.17.1.8: 4-hydroxy-tetrahydrodipicolinate reductase.
Gene Ontology
Molecular Function
GO:0008839 4-hydroxy-tetrahydrodipicolinate reductase
GO:0016491 oxidoreductase activity
GO:0016726 oxidoreductase activity, acting on CH or CH2 groups, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
GO:0070402 NADPH binding
GO:0070404 NADH binding
Biological Process
GO:0009085 lysine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0019877 diaminopimelate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1c3v, PDBe:1c3v, PDBj:1c3v
PDBsum1c3v
PubMed12962488
UniProtP9WP23|DAPB_MYCTU 4-hydroxy-tetrahydrodipicolinate reductase (Gene Name=dapB)

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