Structure of PDB 4apb Chain A Binding Site BS03

Receptor Information
>4apb Chain A (length=460) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYRIEHDTMGEVRVPAKALWRAQTQRAVENFPISGRGLERTQIRALGLLK
GACAQVNSDLGLLAPEKADAIIAAAAEIADGQHDDQFPIDVFQTGSGTSS
NMNTNEVIASIAAKGGVTLHPNDDVNMSQSSNDTFPTATHIAATEAAVAH
LIPALQQLHDALAAKALDWHTVVKSGRTHLMDAVPVTLGQEFSGYARQIE
AGIERVRACLPRLGELAIGGTAVGTGLNAPDDFGVRVVAVLVAQTGLSEL
RTAANSFEAQAARDGLVEASGALRTIAVSLTKIANDIRWMGSGPLTGLAE
IQLPDLQPGCSIMPGKVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFEL
NVYIPMMARNILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSI
VTPLNSAIGYEEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRL
DVLAMAKAEQ
Ligand information
Ligand IDFUM
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(=CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6C(=C/C(=O)O)\C(=O)O
CACTVS 3.370OC(=O)\C=C\C(O)=O
ACDLabs 12.01O=C(O)\C=C\C(=O)O
CACTVS 3.370OC(=O)C=CC(O)=O
FormulaC4 H4 O4
NameFUMARIC ACID
ChEMBLCHEMBL503160
DrugBankDB01677
ZINCZINC000003860193
PDB chain4apb Chain D Residue 1471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4apb Conformational Changes Upon Ligand Binding in the Essential Class II Fumarase Rv1098C from Mycobacterium Tuberculosis.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		T186 H187
Binding residue
(residue number reindexed from 1)		T178 H179
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H187 C318 K324 E331
Catalytic site (residue number reindexed from 1) H179 C310 K316 E323
Enzyme Commision number 4.2.1.2: fumarate hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004333 fumarate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006106 fumarate metabolic process
Cellular Component
GO:0005576 extracellular region
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
View graph for
Cellular Component
External links
PDB RCSB:4apb, PDBe:4apb, PDBj:4apb
PDBsum4apb
PubMed22561013
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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