Structure of PDB 7miu Chain G Binding Site BS04

Receptor Information
>7miu Chain G (length=542) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYILVTGGVISGIGKGIIASSIGTILKSCGLRVTAIKIDPYINIDAGTF
SPYEHGEVFVLNDGGEVDLDLGNYERFLDINLYKDNNITTGKIYQHVINK
ERRGDYLGKTVQVVPHITDAIQEWVMNQAKVSVDGNKEDPQICVIELGGT
IGDIEGMAFVEAFRQFQFKAKKENFYNIHVSLVPQPSATGEQKTKPTQNS
VRALRGLGLSPDLIVCRSSTPIEMAVKEKISMFCHVNPEQVICIHDVSSI
YRVPLLLEEQGVVKYFQERLGLPLLFKWKAMADRYERLQKICSIALVGKY
TKLRDCYASVFKALEHSALAINHKLNLMYIDSIDLEPVTKAEDPVKFHEA
WQKLCLADGILVPGGFGIRGTLGKLQAISWARTKKIPFLGICLGMQLAVI
EFARNCLNLKDANSTEFEPNTPVPLVIDMPETMRLGLRRTVFTTENSILK
KLYGDVPYIEERHRHRYEVNPNLINQFENKDLCFVGEDVDGKRMEIVELT
SHPYFIGVQFHPEFSSRPMKPSPPYLGLLLAATGNLNAHLQQ
Ligand information
Ligand IDZG4
InChIInChI=1S/C21H22N6O4S2/c1-2-31-18-11-22-10-16(24-18)13-3-6-15(23-9-13)19(28)26-21(7-8-21)17-12-32-20(25-17)27-33(29,30)14-4-5-14/h3,6,9-12,14H,2,4-5,7-8H2,1H3,(H,25,27)(H,26,28)
InChIKeyVIXAYXSBOOBUNP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cncc(n1)c2ccc(nc2)C(=O)NC3(CC3)c4csc(n4)NS(=O)(=O)C5CC5
CACTVS 3.385CCOc1cncc(n1)c2ccc(nc2)C(=O)NC3(CC3)c4csc(N[S](=O)(=O)C5CC5)n4
ACDLabs 12.01O=S(=O)(Nc1nc(cs1)C1(NC(=O)c2ccc(cn2)c2cncc(OCC)n2)CC1)C1CC1
FormulaC21 H22 N6 O4 S2
NameN-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7miu Chain G Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7miu Structural basis for isoform-specific inhibition of human CTPS1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I19 R76 F77 R217 D246 V247 I250 Y251 V253 W285 F318 K319 E322 H323
Binding residue
(residue number reindexed from 1)		I19 R76 F77 R217 D246 V247 I250 Y251 V253 W278 F311 K312 E315 H316
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:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0042802 identical protein binding
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006241 CTP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0044210 'de novo' CTP biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7miu, PDBe:7miu, PDBj:7miu
PDBsum7miu
PubMed34583994
UniProtP70303|PYRG2_MOUSE CTP synthase 2 (Gene Name=Ctps2)

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