Structure of PDB 6f0x Chain A Binding Site BS01

Receptor Information
>6f0x Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANHWVLPAAEFHGLWDSLVYDVEVKSHLLDYVMTTLLFSDKNVNSNLITW
NRVVLLHGPPGTGKTSLCKALAQKLTIRLSSRYRYGQLIEINSHSLFSKW
FSESGKLVTKMFQKIQDLIDDKDALVFVLIDQVESLTAARNACRAGTEPS
DAIRVVNAVLTQIDQIKRHSNVVILTTSNITEKIDVAFVDRADIKQYIGP
PSAAAIFKIYLSCLEELMKCQIIYPRQQLLTLRELEMIGFIENNVSKLSL
LLNDISRKSEGLSGRVLRKLPFLAHALYVQAPTVTIEGFLQALSLAVDKQ
FEERKKLA
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6f0x Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f0x Mechanism for remodelling of the cell cycle checkpoint protein MAD2 by the ATPase TRIP13.
Resolution4.6 Å
Binding residue
(original residue number in PDB)		S138 L139 V140 Y141 G182 T183 G184 K185 T186 S187 N300 I330 G385 R386 R389
Binding residue
(residue number reindexed from 1)		S17 L18 V19 Y20 G61 T62 G63 K64 T65 S66 N179 I209 G264 R265 R268
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003712 transcription coregulator activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
Biological Process
GO:0001556 oocyte maturation
GO:0006302 double-strand break repair
GO:0006366 transcription by RNA polymerase II
GO:0007094 mitotic spindle assembly checkpoint signaling
GO:0007130 synaptonemal complex assembly
GO:0007131 reciprocal meiotic recombination
GO:0007141 male meiosis I
GO:0007144 female meiosis I
GO:0007283 spermatogenesis
GO:0007286 spermatid development
GO:0030154 cell differentiation
GO:0048477 oogenesis
GO:0051321 meiotic cell cycle
GO:0051598 meiotic recombination checkpoint signaling
Cellular Component
GO:0001673 male germ cell nucleus
GO:0005634 nucleus
GO:0005694 chromosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6f0x, PDBe:6f0x, PDBj:6f0x
PDBsum6f0x
PubMed29973720
UniProtQ15645|PCH2_HUMAN Pachytene checkpoint protein 2 homolog (Gene Name=TRIP13)

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