Structure of PDB 4nh0 Chain A Binding Site BS03

Receptor Information
>4nh0 Chain A (length=861) Species: 471852 (Thermomonospora curvata DSM 43183) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SANMTLTSLLHIDNPYNLDPAVLWRPRPQRNRLRVPIGLDADGRPLELDI
KESAQGGMGPHGLCIGATGSGKSELLRTLVLALAMTHSPEVLNFVLVDFK
GGATFLGMEGLRHVSAIITNLEEELPLVDRMYDALHGEMVRRQEHLRHSG
NYASLRDYEKARMEGAPLPPMPTLFIVLDEFSELLSAKPDFAELFVMIGR
LGRSLGVHLLLASQRLEEGKLRGLDTHLSYRIGLRTFSAMESRVVLGVPD
AYELPPSPGNGYLKFATEPLVRFKAAYVSGPVDEESESLFDVVVRQLAGH
GPEPHQIWLPPLDVPPTLDELLPPLSPSAAHGYTADGWEWRGRLHAVVGL
VDRPFDQRRDPYWLDLSGGAGHVGVAGGPQTGKSTMLRTLITSLALLHTP
QEVQFYCLDFGGGTLAGLAELPHVGSVATRLDADRIRRTVAEVSALLEQR
EQEFTERGIDSMATYRRLRATGEYAGDGFGDVFLVVDNWLTLRQDYEALE
DSITQLAARGLGYGIHVVLSSNKWSEFRTSIRDLLGTKLELRLGDPYESE
VDRKKAANVPENRPGRGLTRDGYHFLTALPRIDGDTSAETLTEGIATTVK
TIREAWHGPTAPPVRMLPNVLPAAQLPSAAESGTRIPIGIDEDSLSPVYL
DFNTDPHFLVFGDTECGKSNLLRLITAGIIERYTPQQARLIFIDYSRSLL
DVATTEHQIGYAASSTAASSLVRDIKGAMEARLPPPDLTPEQLRSRSWWT
GAELFLVVDDYEMVATSDNPLRPLAELLPQARDIGLHLIIARSMGGAGRA
LYEPIIQRIKEMASPGLVMSGNKDEGILLGNVKPHKLPQGRGYFVERRSG
TRLIQTAYRES
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 chain4nh0 Chain A Residue 1405 [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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PDB4nh0 Substrates Control Multimerization and Activation of the Multi-Domain ATPase Motor of Type VII Secretion.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P769 Q834 G836 K837 S838 T839 P1018 G1019 T1031 L1033
Binding residue
(residue number reindexed from 1)		P315 Q380 G382 K383 S384 T385 P564 G565 T577 L579
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:4nh0, PDBe:4nh0, PDBj:4nh0
PDBsum4nh0
PubMed25865481
UniProtD1A4G7|ECCC_THECD ESX secretion system protein EccC (Gene Name=eccC)

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