Structure of PDB 8sk1 Chain B Binding Site BS02

Receptor Information
>8sk1 Chain B (length=160) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNNIAYIALGSNIGERYTYLTEAIQFLNKNPYIKVEDVSSVYETEPVGYT
DQSCFLNLVIKISTNLSPQELLKVTQKVENDLGRKREIRWGPRTIDLDIL
LYNQENIEAENLIVPHPRMFERAFVIVPLLEINQDIKQNISRSQVEEMKR
REGVTVWKQK
Ligand information
Ligand IDH73
InChIInChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
InChIKeyDFLAELLQWVMGCU-NERDUYAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N5)N)N=6)=O
OpenEye OEToolkits 2.0.7CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C
CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
OpenEye OEToolkits 2.0.7CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C
FormulaC27 H36 N12 O7 S
Name5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
ChEMBLCHEMBL4783114
DrugBank
ZINC
PDB chain8sk1 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8sk1 Crystal structure of Bacillus anthracis HPPK in complex with bisubstrate inhibitor HP-73
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T44 E45 V47 F55 N57 R93 D96 D98 I99 N111 L112 I113 H116 R122 F124
Binding residue
(residue number reindexed from 1)		T44 E45 V47 F55 N57 R93 D96 D98 I99 N111 L112 I113 H116 R122 F124
Annotation score1
Gene Ontology
Molecular Function
GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sk1, PDBe:8sk1, PDBj:8sk1
PDBsum8sk1
PubMed
UniProtA0A6L7HDR0

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