Structure of PDB 7mih Chain E Binding Site BS03

Receptor Information
>7mih Chain E (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 IDUTP
InChIInChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPGAVKCOVUIYSFO-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H15 N2 O15 P3
NameURIDINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL336296
DrugBankDB04005
ZINCZINC000003861755
PDB chain7mih Chain E Residue 603 [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)		S12 K38 D40 P41 H55 G149 D153
Binding residue
(residue number reindexed from 1)		S12 K38 D40 P41 H55 G149 D153
Annotation score4
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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