Structure of PDB 3h9j Chain A Binding Site BS03

Receptor Information
>3h9j Chain A (length=339) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYILGRYVKIARYGSGGLVGGGGKEQYVENLVLWENIIKTAYCFITPSS
YTAALETANIPEKDFSNCFRFLKENFFIIPGEYNNSTENNRYSRNFLHYQ
SYGANPVLVQDKLKNAKVVILGCGGIGNHVSVILATSGIGEIILIDNDQI
ENTNLTRQVLFSEDDVGKNKTEVIKRELLKRNSEISVSEIALNINDYTDL
HKVPEADIWVVSADHPFNLINWVNKYCVRANQPYINAGYVNDIAVFGPLY
VPGKTGCYECQKKENIDHKIKLINSRFKPATFAPVNNVAAALCAADVIKF
IGKYSEPLSLNKRIGIWSDEIKIHSQNMGRSPVCSVCGN
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain3h9j Chain A Residue 359 [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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PDB3h9j How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G124 G125 D146 D148 R157 K170 N193 I194 A213 D214 H215
Binding residue
(residue number reindexed from 1)		G124 G125 D146 D148 R157 K170 N193 I194 A213 D214 H215
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R157
Catalytic site (residue number reindexed from 1) R157
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008641 ubiquitin-like modifier activating enzyme activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3h9j, PDBe:3h9j, PDBj:3h9j
PDBsum3h9j
PubMed19494832
UniProtQ47506

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