Structure of PDB 3tsq Chain A Binding Site BS04

Receptor Information
>3tsq Chain A (length=647) 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
NRLLRARLAHYLADFTLLFPQSLPAGDGGLSLGQGVIAAARWLAGEV
Ligand information
Ligand IDCA0
InChIInChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
InChIKeyCHSNPOFVFYPELH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)N)O)O)N
ACDLabs 12.01O=P(OC(=O)N)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O)N
CACTVS 3.370NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC11 H15 N6 O8 P
Name5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000096095103
PDB chain3tsq 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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PDB3tsq Structure of Hydrogenase Maturation Protein HypF with Reaction Intermediates Shows Two Active Sites.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P249 E296 R372
Binding residue
(residue number reindexed from 1)		P149 E196 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
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Biological Process
External links
PDB RCSB:3tsq, PDBe:3tsq, PDBj:3tsq
PDBsum3tsq
PubMed22153500
UniProtA0A0H3JHT3

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