Structure of PDB 7sjr Chain A Binding Site BS04

Receptor Information
>7sjr Chain A (length=911) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEPGSNGVVRLLGGPGTGKSSLLVDTAVQHDPESVLLLTGSARLRTAAR
AAITARLGVVREPLVRTVHSYAFAVLRLAAQTSAEQDGIIRELLAGDLED
GWPEQLWPALTTAGFATELRDLMARCTERGVDPIALQRLGRTAKRPEWLA
AGRFAQAYEQIMLAAELVGAALEALGADDELLDTERNRIKLLLVDDAQHL
DPQAARLVRALAAGTGLTVIAGDPDQSVFVLLRDDTHPAITLTQSYRCAP
EIASAITGLGQRLTRHWTGNPQREGTVTVRLAASTHAEGTMIADALRRAH
LVDGIPWSQMAVIVRSVPGTALARALTAAGVPVQDVPVGRQPAAAALLTV
LDVTATGHLDADSAVALLTGPIGRVDPVTLRQLRRALRRADGSQPPRDFG
DLLVDAIEREPKGLSAEHARTLRRLRAVLTAARRSDARYTLWQAWHASGL
QRRWLAASERVGAQADRDLDAVTTLFDVADQYVNRLRGLVDHVTRAEAVA
VLSVHGALAGEWDFVVIAGVQEGLWPNMIPRGGVLGTQHLVDVLDGVADM
TDRTVSTRAPLVAEERRLLMAAMGRARTRVMITAVDSDTGLLPSPFCAEI
SAWATEPPLVAPRVLAPSALVGRLRAVVCAPAVDDDARACAAAQLARLAA
AGVPGADPSQWHAMTSLTTEEPLWSEHVVTLSPSTLQMLTDCPLRWLLER
HGGDDGRDVRSTVGSLVHALVSEPTESQLVNELEKVWDDLPYDAKWYSDN
ELARHRAMLETFTRWREDTRRQLTEVATEIPVEGIVVEPPGVRVRGRLDR
LERDEAGRLVVVDLKTGKSPVTKDDAQNHAQLAMYQLAVAAGLLDDEPGG
GKLVYLGKATEREQDPLTPDKRAEWLETVGEAAAATAGPRFVARVNNGCA
NCPVRSSCPAQ
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 chain7sjr Chain A Residue 1103 [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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PDB7sjr Structure-activity relationships at a nucleobase-stacking tryptophan required for chemomechanical coupling in the DNA resecting motor-nuclease AdnAB.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		G32 T33 G34 K35 S36 S37 Y313
Binding residue
(residue number reindexed from 1)		G17 T18 G19 K20 S21 S22 Y246
Annotation score3
Enzymatic activity
Enzyme Commision number 5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0004527 exonuclease activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016853 isomerase activity
GO:0043138 3'-5' DNA helicase activity
Biological Process
GO:0000725 recombinational repair
GO:0006281 DNA repair
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005829 cytosol
GO:0033202 DNA helicase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7sjr, PDBe:7sjr, PDBj:7sjr
PDBsum7sjr
PubMed34967418
UniProtA0QTR9

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