Structure of PDB 8roa Chain C Binding Site BS01

Receptor Information

>8roa Chain C (length=364) Species: 9606 (Homo sapiens)

GFLKLIEIENFKSYKGRQIIGPFQRFTAIIGPNGSGKSNLMDAISFVLGE
KTSNLRVKTLRDLIHGAPVGKPAANRAFVSMVYSEEGAEDRTFARVIVGG
SSEYKINNKVVQLHEYSEELEKLGILIKARNFLVFQGAVESIAMKNPKER
TALFEEISRSGELAQEYDKRKKEMVKAEEDTQFFEAARKRAKKAKQAFEQ
IKKERFDRFNACFESVATNIDEIYKALSRNSSAQAFLGPENPEEPYLDGI
NYNCVAPGKRFRPMDNLSGGEKTVAALALLFAIHSYKPAPFFVLDQIDAA
LDNTNIGKVANYIKEQSTCNFQAIVISLKEEFYTKAESLIGVYPEQGDCV
ISKVLTFDLTKYPD

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 8roa Chain C Residue 2000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8roa The cohesin ATPase cycle is mediated by specific conformational dynamics and interface plasticity of SMC1A and SMC3 ATPase domains.
• Resolution: 2.4355 Å
• Binding residue (original residue number in PDB): K13 G35 G37 K38 S39 N40 H66 G67 P69 C1210 V1211
• Binding residue (residue number reindexed from 1): K12 G34 G36 K37 S38 N39 H65 G66 P68 C349 V350
• Annotation score: 4

External links

• PDB: RCSB:8roa, PDBe:8roa, PDBj:8roa
• PDBsum: 8roa
• PubMed: 39240714
• UniProt: Q14683|SMC1A_HUMAN Structural maintenance of chromosomes protein 1A (Gene Name=SMC1A)