Structure of PDB 4bzx Chain A Binding Site BS02

Receptor Information
>4bzx Chain A (length=173) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPRGKTVWFTGLSGSGKSSVAMLVERKLLEKGISAYVLDGDNLRHGLNAD
LGFSMADRAENLRRLSHVATLLADCGHLVLVPAISPLAEHRALARKVHAD
AGIDFFEVFCDTPLQDCERRDPKGLYAKARAGEITHFTGIDSPYQRPKNP
DLRLTPDRSIDEQAQEVIDLLES
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4bzx Chain A Residue 1614 [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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PDB4bzx Crystal Structures of the Kinase Domain of the Sulfate-Activating Complex in Mycobacterium Tuberculosis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S452 G453 S454 G455 K456 S457 S458 R559 P561 K562 R597 I599 Q602
Binding residue
(residue number reindexed from 1)		S13 G14 S15 G16 K17 S18 S19 R120 P122 K123 R158 I160 Q163
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
2.7.7.4: sulfate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000103 sulfate assimilation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bzx, PDBe:4bzx, PDBj:4bzx
PDBsum4bzx
PubMed25807013
UniProtP9WNM5|CYSNC_MYCTU Bifunctional enzyme CysN/CysC (Gene Name=cysNC)

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