Structure of PDB 6upr Chain A Binding Site BS01

Receptor Information
>6upr Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEFTLMVVGESGLGKSTLINSLFLTDLYPERVIPGAAEKIERTVQIEAST
VEIEKLRLTVVDTPGYGDAINCRDCFKTIISYIDEQFERYLHDESGLNRR
HIIDNRVHCCFYFISPFGHGLKPLDVAFMKAIHNKVNIVPVIAKADTLTL
KERERLKKRILDEIEEHNIKIYHLPDAESDEDEDFKEQTRLLKASIPFSV
VGSNQLIEAKGKKVRGRLYPWGVVEVENPEHNDFLKLRTMLITHMQDLQE
VTQDLHYENFRSERLKR
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain6upr Chain A Residue 1401 [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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PDB6upr Molecular Recognition at Septin Interfaces: The Switches Hold the Key.
Resolution2.299 Å
Binding residue
(original residue number in PDB)		G47 L48 G49 K50 S51 T52 R66 K183 D185 V240 G241 R256
Binding residue
(residue number reindexed from 1)		G12 L13 G14 K15 S16 T17 R31 K144 D146 V201 G202 R217
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051301 cell division

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Molecular Function
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Biological Process
External links
PDB RCSB:6upr, PDBe:6upr, PDBj:6upr
PDBsum6upr
PubMed32910969
UniProtQ15019|SEPT2_HUMAN Septin-2 (Gene Name=SEPTIN2)

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