Structure of PDB 6wge Chain A Binding Site BS01

Receptor Information
>6wge Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLKLIEIENFKSYKGRQIIGPFQRFTAIIGPNGSGKSNLMDAISFVLGE
KTSNLRVKTLRDLIHGAPVGKPAANRAFVSMVYSEEGAEDRTFARVIVGG
SSEYKINNKVVQLHEYSEELEKLGILIKARNFLVFQGAVESIAMKNPKER
TALFEEISRSGELAQEYDKRKKEMVKAEEDTQFNYHRKKNIAAERKEAVR
DKFQETSDEFEAARKRAKKAKQAFEQIKKERFDRFNACFESVATNIDEIY
KALSRNSSAQAFLGPENPEEPYLDGINYNCVAPGKRFRPMDNLSGGEKTV
AALALLFAIHSYKPAPFFVLDQIDAALDNTNIGKVANYIKEQSTCNFQAI
VISLKEEFYTKAESLIGVYPEQGDCVISKVLTFDLTKYPD
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 chain6wge Chain A Residue 2000 [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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PDB6wge Cryo-EM structure of the human cohesin-NIPBL-DNA complex.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		S14 N34 G37 K38 S39 N40 R57 P69 C1210
Binding residue
(residue number reindexed from 1)		S13 N33 G36 K37 S38 N39 R56 P68 C375
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0036033 mediator complex binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000070 mitotic sister chromatid segregation
GO:0006281 DNA repair
GO:0007062 sister chromatid cohesion
GO:0007064 mitotic sister chromatid cohesion
GO:0009314 response to radiation
GO:0034087 establishment of mitotic sister chromatid cohesion
GO:0034089 establishment of meiotic sister chromatid cohesion
GO:0035019 somatic stem cell population maintenance
GO:0051276 chromosome organization
GO:0051301 cell division
GO:0051321 meiotic cell cycle
GO:0072423 response to DNA damage checkpoint signaling
GO:0090307 mitotic spindle assembly
Cellular Component
GO:0000775 chromosome, centromeric region
GO:0000776 kinetochore
GO:0000794 condensed nuclear chromosome
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005829 cytosol
GO:0008278 cohesin complex
GO:0016363 nuclear matrix
GO:0030892 mitotic cohesin complex
GO:0030893 meiotic cohesin complex
GO:0097431 mitotic spindle pole

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wge, PDBe:6wge, PDBj:6wge
PDBsum6wge
PubMed32409525
UniProtQ14683|SMC1A_HUMAN Structural maintenance of chromosomes protein 1A (Gene Name=SMC1A)

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