Structure of PDB 4n1a Chain C Binding Site BS02

Receptor Information
>4n1a Chain C (length=554) Species: 471852 (Thermomonospora curvata DSM 43183) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WLPPLDVPPTLDELLPPLSPSAAHGYTADGWEWRGRLHAVVGLVDRPFDQ
RRDPYWLDLSGGAGHVGVAGGPQTGKSTMLRTLITSLALLHTPQEVQFYC
LDFGGGTLAGLAELPHVGSVATRLDADRIRRTVAEVSALLEQREQEFTER
GIDSMATYRRLRATGEYAGDGFGDVFLVVDNWLTLRQDYEALEDSITQLA
ARGLGYGIHVVLSSNKWSEFRTSIRDLLGTKLELRLGDPYESEVDRKKAA
NVPENRPGRGLTRDGYHFLTALPRIDGDTSAETLTEGIATTVKTIREAWH
GPTAPPVRMLPNVLPAAQLPSAAESGTRIPIGIDEDSLSPVYLDFNTDPH
FLVFGDTECGKSNLLRLITAGIIERYTPQQARLIFIDYSRSLLDVATTEH
QIGYAASSTAASSLVRDIKGAMEARLPPPDLTPEQLRSRSWWTGAELFLV
VDDYEMVATSDNPLRPLAELLPQARDIGLHLIIARSMGGAGRALYEPIIQ
RIKEMASPGLVMSGNKDEGILLGNVKPHKLPQGRGYFVERRSGTRLIQTA
YRES
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4n1a Chain C Residue 1401 [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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PDB4n1a Substrates Control Multimerization and Activation of the Multi-Domain ATPase Motor of Type VII Secretion.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		P769 Q834 G836 K837 S838 T839 T1031
Binding residue
(residue number reindexed from 1)		P8 Q73 G75 K76 S77 T78 T270
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:4n1a, PDBe:4n1a, PDBj:4n1a
PDBsum4n1a
PubMed25865481
UniProtD1A4G7|ECCC_THECD ESX secretion system protein EccC (Gene Name=eccC)

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