Structure of PDB 2rex Chain D Binding Site BS03

Receptor Information
>2rex Chain D (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQPVVARCKLVLVGDVQCGKTAMLQVLAKDCYPETYVPTVFENYTACLET
EEQRVELSLWDTSGSPYYDNVRPLCYSDSDAVLLCFDISRPETVALKKWR
TEILDYCPSTRVLLIGCKTDLRTDLSTLMELSHQKQAPISYEQGCAIAKQ
LGAEIYLEGSAFTSEKSIHSIFRTASMLCL
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[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=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain2rex Chain D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2rex Crystal structure of the effector domain of PLXNB1 bound with Rnd1 GTPase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V22 Q23 G25 K26 T27 A28 Y38 P39 E40 Y42 T45 K126 D128 L129 F170
Binding residue
(residue number reindexed from 1)		V16 Q17 G19 K20 T21 A22 Y32 P33 E34 Y36 T39 K118 D120 L121 F162
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007264 small GTPase-mediated signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2rex, PDBe:2rex, PDBj:2rex
PDBsum2rex
PubMed
UniProtQ92730|RND1_HUMAN Rho-related GTP-binding protein Rho6 (Gene Name=RND1)

[Back to BioLiP]