Structure of PDB 6yyd Chain A Binding Site BS01

Receptor Information
>6yyd Chain A (length=295) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPSLSDYQHVASGKVRELYRVDDEHLLFVATDRISAFDFVLDTPIPDKG
RILTAMSVFFFGLLTVPNHLAGPPDDPRIPEEVLGRALLVRRLDMLPVEC
VARGYLTGSGLLDYQRTGAVCGHVLPQGLGEASRLDPPLFTPATKADIGE
HDMNVDFAAVVGLVGAVRANQLRDETIKIYTRAAAHALHKGIILADTKFE
FGVDIEGNLVLADEVFTPDSSRYWDAAHYQPGVVQDSFDKQFVRNWLTGP
ESGWDRASDTPPPPLPDEVAVATRERYIEAYERISGLSFSDWIGP
Ligand information
Ligand IDQ0H
InChIInChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)
InChIKeyXIBXZPKIDAMNCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F
CACTVS 3.385Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N
FormulaC15 H10 F2 N6
Name4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain6yyd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yyd Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Resolution1.387 Å
Binding residue
(original residue number in PDB)		A12 S13 R17 E18 L19 L27 F29 H69 R92 L93 M95 D213
Binding residue
(residue number reindexed from 1)		A12 S13 R17 E18 L19 L27 F29 H69 R92 L93 M95 D213
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.6: phosphoribosylaminoimidazolesuccinocarboxamide synthase.
Gene Ontology
Molecular Function
GO:0004639 phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6yyd, PDBe:6yyd, PDBj:6yyd
PDBsum6yyd
PubMed35037462
UniProtB1MHW4|PUR7_MYCA9 Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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