Structure of PDB 7mif Chain C Binding Site BS02

Receptor Information
>7mif Chain C (length=533) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYILVTGGVISGIGKGIIASSVGTILKSCGLHVTSIKIDPYINIDAGTF
SPYEHGEVFVLDDGGEVDLDLGNYERFLDIRLTKDNNLTTGKIYQYVINK
ERKGDYLGKTVQVVPHITDAIQEWVMRQALIPVDEDGLEPQVCVIELGGT
VGDIESMPFIEAFRQFQFKVKRENFCNIHVSLVPQPSSTGEQKTKPTQNS
VRELRGLGLSPDLVVCRCSNPLDTSVKEKISMFCHVEPEQVICVHDVSSI
YRVPLLLEEQGVVDYFLRRLDLPLMKWKEMADRYDRLLETCSIALVGKYD
SYASVIKALEHSALAINHKLEIKYIDSADLEPITSQEEPVRYHEAWQKLC
SAHGVLVPGGFGVRGTEGKIQAIAWARNQKKPFLGVCLGMQLAVVEFSRN
VLGWQDANSTEFDPTTSHPVVVDMPEHTMRLGKRRTLFQTKNSVMRKLYG
DADYLEERHRHRFEVNPVWKKCLLKFVGQDVEGERMEIVELEDHPFFVGV
QYHPEFLSRPIKPSPPYFGLLLASVGRLSHYLQ
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 chain7mif Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mif Structural basis for isoform-specific inhibition of human CTPS1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G15 I19 R76 F77 R217 V247 I250 V253 W285 K319 E322 H323 P533
Binding residue
(residue number reindexed from 1)		G15 I19 R76 F77 R217 V247 I250 V253 W277 K307 E310 H311 P510
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:0002376 immune system process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006241 CTP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0019637 organophosphate metabolic process
GO:0019856 pyrimidine nucleobase biosynthetic process
GO:0042098 T cell proliferation
GO:0042100 B cell proliferation
GO:0044210 'de novo' CTP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0097268 cytoophidium

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mif, PDBe:7mif, PDBj:7mif
PDBsum7mif
PubMed34583994
UniProtP17812|PYRG1_HUMAN CTP synthase 1 (Gene Name=CTPS1)

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