Structure of PDB 3ttc Chain A Binding Site BS05

Receptor Information
>3ttc 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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[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)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ttc 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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PDB3ttc Structure of Hydrogenase Maturation Protein HypF with Reaction Intermediates Shows Two Active Sites.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		H475 H479 D502 G503 I504 F598 E615 A619 G697 V698 N701 G726 D727
Binding residue
(residue number reindexed from 1)		H375 H379 D402 G403 I404 F498 E515 A519 G597 V598 N601 G626 D627
Annotation score4
Binding affinityMOAD: Kd~4uM
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:3ttc, PDBe:3ttc, PDBj:3ttc
PDBsum3ttc
PubMed22153500
UniProtA0A0H3JHT3

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