Structure of PDB 7tr1 Chain K Binding Site BS02

Receptor Information
>7tr1 Chain K (length=346) Species: 9606,294748 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQSSISVAVRVRPFTEAESNRLVKIDNDDVGGLRKIINVVDDRMLIIASK
RFVFDRLFDEDCTQDQVYRNTTQPLLDSVLDGYNATVFAYGATGCGKTHT
ISGTPEDPGVIFLTMKELYNRIEELKDTKIIDISLSYLEIYNETIRDLLN
PMTQCKNLVIREDANNKISVSNLSRHRPNSVEEVMQLILEGNKNRTCSPT
EANATSSRSHAVLQINVIQKDRTGDITEEHTFATLSIIDLAGSERAAATK
NRGARLNEGANINKSLLALGNCINALCDPRRRNHVPYRDSKLTRLLKFSL
GGNCKTVMIVCVSPSSQHYDETLNTLKYADRAKEIKTKLIRNLEHH
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 chain7tr1 Chain K Residue 502 [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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PDB7tr1 Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R31 P34 T187 G190 K191 T192 H193 S300 S301
Binding residue
(residue number reindexed from 1)		R10 P13 T93 G96 K97 T98 H99 S206 S207
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003777 microtubule motor activity
GO:0005524 ATP binding
GO:0008017 microtubule binding
Biological Process
GO:0007018 microtubule-based movement

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7tr1, PDBe:7tr1, PDBj:7tr1
PDBsum7tr1
PubMed35859148
UniProtC4YNU9;
P33176|KINH_HUMAN Kinesin-1 heavy chain (Gene Name=KIF5B)

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