Structure of PDB 7mih Chain C Binding Site BS01

Receptor Information
>7mih Chain C (length=483) 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
ASVFKALEHSALAINHKLNLMYIDSIDEAWQKLCKADGILVPGGFLGKLQ
AISWARTKKIPFLGVCLGMQLAVIEFARMRLGIRRTVFKTENSILRKLYG
DVPFIEERHRHRFEVNPNLIKQFLSFVGQDVDGDRMEIIELANHPYFVGV
QFHPEFSSRPMKPSPPYLGLLLAATGNLNAYLQ
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 chain7mih 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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PDB7mih Structural basis for isoform-specific inhibition of human CTPS1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I18 R76 F77 R217 V247 S249 T250 Y251 W285 F318 K319 E322 H323 P533
Binding residue
(residue number reindexed from 1)		I18 R76 F77 R217 V247 S249 T250 Y251 W278 F304 K305 E308 H309 P460
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:7mih, PDBe:7mih, PDBj:7mih
PDBsum7mih
PubMed34583994
UniProtQ9NRF8|PYRG2_HUMAN CTP synthase 2 (Gene Name=CTPS2)

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