Structure of PDB 5nx9 Chain C Binding Site BS01

Receptor Information
>5nx9 Chain C (length=441) Species: 63221 (Homo sapiens neanderthalensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPDSYRSPLASRYASPEMCFVFSDRYKFRTWRQLWLWLAEAEQTLGLPIT
DEQIQEMKSNLENIDFKMAAEEEKRLRHDVMAHVHTFGHCCPKAAGIIHL
GATSCYVGDNTDLIILRNALDLLLPKLARVISRLADFAKERASLPTLGFT
HFQPAQLTTVGKRCCLWIQDLCMDLQNLKRVRDDLRFRGVKGTTGTQASF
LQLFEGDDHKVEQLDKMVTEKAGFKRAFIITGQTYTRKVDIEVLSVLASL
GASVHKICTDIRLLANLKEMEEPRNPMRSERCCSLARHLMTLVMDPLQTA
SVQWFERTLDDSANRRICLAEAFLTADTILNTLQNISEGLVVYPKVIERR
IRQELPFMATENIIMAMVHEKIRVLSQQAASVVKQEGGDNDLIERIQADA
YFSPIHSQLDHLLDPSSFTGRASQQVQRFLEEEVYPLLKPY
Ligand information
Ligand ID2SA
InChIInChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
InChIKeyOFBHPPMPBOJXRT-VWJPMABRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@@H](CC(O)=O)C(O)=O)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH](CC(O)=O)C(O)=O)ncnc23
ACDLabs 10.04O=C(O)CC(C(=O)O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC14 H18 N5 O11 P
Name2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID;
ADENYLOSUCCINIC ACID
ChEMBL
DrugBankDB04418
ZINCZINC000004096207
PDB chain5nx9 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nx9 Molecular comparison of Neanderthal and Modern Human adenylosuccinate lyase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R20 Y21 M299 R303
Binding residue
(residue number reindexed from 1)		R12 Y13 M277 R281
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H86 T158 H159 E302
Catalytic site (residue number reindexed from 1) H78 T150 H151 E280
Enzyme Commision number 4.3.2.2: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004018 N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming) activity
GO:0016829 lyase activity
GO:0070626 (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido) succinate lyase (fumarate-forming) activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0009168 purine ribonucleoside monophosphate biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nx9, PDBe:5nx9, PDBj:5nx9
PDBsum5nx9
PubMed30573755
UniProtA0A384E0N4

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