Structure of PDB 3tsu Chain A Binding Site BS05

Receptor Information
>3tsu Chain A (length=646) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIVPDAATCPACLAEMNTPGERRYRYPFINCTHCGPRFTIIRAMPYDRPF
TVMAAFPLCPACDKEYRDPLDRRFHAQPVACPECGPYLEWVSHGEHAEQE
AALQAAIAQLKMGNIVAIKGIGGFHLACDARNSNAVATLRARKHRPAKPL
AVMLPVADGLPDAARQLLTTPAAPIVLVDKKYVPELCDDIAPGLNEVGVM
LPANPLQHLLLQELQCPLVMTSGNLSGKPPAISNEQALEDLQGIADGFLI
HNRDIVQRMDDSVVRESGEMLRRSRGYVPDALALPPGFKNVPPVLCLGAD
LKNTFCLVRGEQVVLSQHLGDLSDDGIQTQWREALRLMQNIYNFTPQYVV
HDAHPGYVSCQWASEMNLPTQTVLHHHAHAAACLAEHQWPLDGGDVIALT
LDGIGMGENGALWGGECLRVNYRECEHLGGLPAVALPGGDLAAKQPWRNL
LAQCLRFVPEWQNYPETASVAAANWSVLARAIERGINAPLASSCGRLFDA
VAAALGCAPATLSYEGEAACALEALAASCDGVTHPVTMPRVDNQLDLATF
WQQWLNWQAPVNQRAWAFHDALAQGFAALMREQATMRGITTLVFSGGVIH
NRLLRARLAHYLADFTLLFPQSLPAGDGGLSLGQGVIAAARWLAGE
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 chain3tsu Chain A Residue 748 [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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PDB3tsu Structure of Hydrogenase Maturation Protein HypF with Reaction Intermediates Shows Two Active Sites.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		K243 R245 K248 P249 L277 E296 S322 N324 R372
Binding residue
(residue number reindexed from 1)		K143 R145 K148 P149 L177 E196 S222 N224 R272
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.7: acylphosphatase.
6.2.-.-
Gene Ontology
Molecular Function
GO:0003725 double-stranded RNA binding
GO:0008270 zinc ion binding
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0046944 protein carbamoylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tsu, PDBe:3tsu, PDBj:3tsu
PDBsum3tsu
PubMed22153500
UniProtA0A0H3JHT3

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