Structure of PDB 6yx3 Chain A Binding Site BS02

Receptor Information
>6yx3 Chain A (length=297) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRPSLSDYQHVASGKVRELYRVDDEHLLFVATDRISAFDFVLDTPIPDK
GRILTAMSVFFFGLLTVPNHLAGPPDDPRIPEEVLGRALLVRRLDMLPVE
CVARGYLTGSGLLDYQRTGAVCGHVLPQGLGEASRLDPPLFTPATKADIG
EHDMNVDFAAVVGLVGAVRANQLRDETIKIYTRAAAHALHKGIILADTKF
EFGVDIEGNLVLADEVFTPDSSRYWDAAHYQPGVVQDSFDKQFVRNWLTG
PESGWDRASDTPPPPLPDEVAVATRERYIEAYERISGLSFSDWIGPS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6yx3 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yx3 Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		S13 G14 K15 R17 L27 H69 R91 L93 M95 E200 D213
Binding residue
(residue number reindexed from 1)		S14 G15 K16 R18 L28 H70 R92 L94 M96 E201 D214
Annotation score5
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:6yx3, PDBe:6yx3, PDBj:6yx3
PDBsum6yx3
PubMed35037462
UniProtB1MHW4|PUR7_MYCA9 Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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