Structure of PDB 6okv Chain D Binding Site BS02

Receptor Information
>6okv Chain D (length=358) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMANMHQLLTELVNRGGSDLHLTTNSPPQIRIDGKLLPLDMPPLNA
VDTKQLCYSILTEQQKHKFEENNELDLSFGIKGLSRFRGNVFVQRGAVAG
VFRVIPYKILSFEELGLPPVVRELAEKPRGLVLVTGPTGSGKSTTLAAII
DKINTDRHEHIVTVEDPIEYLHPHKSCVVNQREVGADTKSFKNALKYILR
QDPDVVLVGELRDLETIEAALTLAETGHLCFATLHTNSAVQTINRIVDVF
PSYQQPQVRAQLSFVLEGVLSQTLLPKASGTGRVLAIEVMVPNPAIRNLI
REDKIHQIYSQMQVGQEKFGMMTMNQCLYGLLQKRHITMDVGMGRSPDPD
ELKQMLTS
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 chain6okv Chain D Residue 402 [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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PDB6okv Multiple conformations facilitate PilT function in the type IV pilus.
Resolution4.007 Å
Binding residue
(original residue number in PDB)		T133 G134 G136 K137 S138 T139 L269 L280
Binding residue
(residue number reindexed from 1)		T138 G139 G141 K142 S143 T144 L274 L285
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6okv, PDBe:6okv, PDBj:6okv
PDBsum6okv
PubMed31729381
UniProtQ39VU6

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