Structure of PDB 7mii Chain C Binding Site BS01

Receptor Information
>7mii Chain C (length=497) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYILVTGGVISGIGKGIIASSIGTILKSCGLRVTAIKIDPYINIDAGTF
SPYEHGEVFVLNDGGEVDLDLGNYERFLDINLYKDNNITTGKIYQHVINK
ERRGDYLGKTVQVVPHITDAVQEWVMNQAKVPVDGNKEEPQICVIELGGT
IGDIEGMPFVEAFRQFQFKAKRENFCNIHVSLVPQLSATGEQKTKPTQNS
VRALRGLGLSPDLIVCRSSTPIEMAVKEKISMFCHVNPEQVICIHDVSST
YRVPVLLEEQSIVKYFKERLHLPILFKWRNMADRYERLQKICSIALVDCY
ASVFKALEHSALAINHKLNLMYIDSIDLEKIPVKFHEAWQKLCKADGILV
PGGFLGKLQAISWARTKKIPFLGVCLGMQLAVIEFARNMRLGIRRTVFKT
ENSILRKLYGDVPFIEERHRHRFEVNPNLIKQFEQNDLSFVGQDVDGDRM
EIIELANHPYFVGVQFHPEFSSRPMKPSPPYLGLLLAATGNLNAYLQ
Ligand information
Ligand IDZFY
InChIInChI=1S/C20H19F3N6O3S2/c1-19(2,15-10-33-18(27-15)29-34(31,32)12-4-5-12)17(30)28-16-6-3-11(7-25-16)13-8-24-9-14(26-13)20(21,22)23/h3,6-10,12H,4-5H2,1-2H3,(H,27,29)(H,25,28,30)
InChIKeyCZIDGRDZSFIUHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1nc(cs1)C(C)(C)C(=O)Nc1ccc(cn1)c1cncc(n1)C(F)(F)F)C1CC1
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)NS(=O)(=O)C2CC2)C(=O)Nc3ccc(cn3)c4cncc(n4)C(F)(F)F
CACTVS 3.385CC(C)(C(=O)Nc1ccc(cn1)c2cncc(n2)C(F)(F)F)c3csc(N[S](=O)(=O)C4CC4)n3
FormulaC20 H19 F3 N6 O3 S2
Name2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
ChEMBLCHEMBL5283284
DrugBank
ZINC
PDB chain7mii Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mii Structural basis for isoform-specific inhibition of human CTPS1.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I18 I19 R76 F77 R217 H245 V247 S249 T250 Y251 V253 Y292 K319 H323 P533
Binding residue
(residue number reindexed from 1)		I18 I19 R76 F77 R217 H245 V247 S249 T250 Y251 V253 Y285 K305 H309 P474
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.4.2: CTP synthase (glutamine hydrolyzing).
Gene Ontology
Molecular Function
GO:0003883 CTP synthase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
Biological Process
GO:0006220 pyrimidine nucleotide metabolic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006241 CTP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0019637 organophosphate metabolic process
GO:0019856 pyrimidine nucleobase biosynthetic process
GO:0044210 'de novo' CTP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0097268 cytoophidium

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7mii, PDBe:7mii, PDBj:7mii
PDBsum7mii
PubMed34583994
UniProtQ9NRF8|PYRG2_HUMAN CTP synthase 2 (Gene Name=CTPS2)

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