Structure of PDB 4zdk Chain B Binding Site BS01

Receptor Information
>4zdk Chain B (length=534) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATKHLFVSGGVASSLGKGLTASSLGQLLTARGLHVTMQKLDPYLNVDPG
TMNPFQHGEVFVTEDGAETDLDVGHYERFLDRNLPGSANVTTGQVYSTVI
AKERRGEYLGDTVQVIPHITDEIKRRILAMAQPDADGNRPDVVITEIGGT
VGDIESQPFLEAARQVRHYLGREDVFFLHVSLVPYLAPSGELKTKPTQHS
VAALRSIGITPDALILRCDRDVPEALKNKIALMCDVDIDGVISTPDAPSI
YDIPKVLHREELDAFVVRRLNLPFRDVDWTEWDDLLRRVHEPHETVRIAL
VGKYVELSDAYLSVAEALRAGGFKHRAKVEICWVASDGCETTSGAAAALG
DVHGVLIPGGFGIRGIEGKIGAIAYARARGLPVLGLCLGLQCIVIEAARS
VGLTNANSAEFDPDTPDPVIATMGGTMRLGSYPAVLEPDSVVAQAYQTTQ
VSERHRHRYEVNNAYRDKIAESGLRFSGTSPDGHLVEFVEYPPDRHPFVV
GTQAHPELKSRPTRPHPLFVAFVGAAIDYKAGEL
Ligand information
Ligand IDONL
InChIInChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyKSIJECNNZVKMJG-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(CCC(N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)CCC(C(=O)O)N
CACTVS 3.341CC(=O)CC[CH](N)C(O)=O
CACTVS 3.341CC(=O)CC[C@H](N)C(O)=O
FormulaC6 H11 N O3
Name5-OXO-L-NORLEUCINE
ChEMBL
DrugBankDB04296
ZINCZINC000000895890
PDB chain4zdk Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zdk Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		G365 G366 F367 C393 L394 Q397 E416 H476 Y478
Binding residue
(residue number reindexed from 1)		G359 G360 F361 C387 L388 Q391 E410 H457 Y459
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.4.2: CTP synthase (glutamine hydrolyzing).
Gene Ontology
Molecular Function
GO:0003883 CTP synthase activity
GO:0004359 glutaminase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006241 CTP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0019856 pyrimidine nucleobase biosynthetic process
GO:0044210 'de novo' CTP biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4zdk, PDBe:4zdk, PDBj:4zdk
PDBsum4zdk
PubMed26097035
UniProtP9WHK7|PYRG_MYCTU CTP synthase (Gene Name=pyrG)

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