Structure of PDB 4bas Chain A Binding Site BS01

Receptor Information
>4bas Chain A (length=172) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKLQVVMCGLDNSGKTTIINQVKPAQHITATVGYNVETFEKGRVAFTVFD
MGGAKKFRGLWETYYDNIDAVIFVVDSSDHLRLCVVKSEIQAMLKHEDIR
RELPGGGRVPFLFFANKMDAAGAKTAAELVEILDLTTLMGDHPFVIFASN
GLKGTGVHEGFSWLQETASRQS
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 chain4bas Chain A Residue 1182 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bas Crystal Structure of the Small Gtpase Arl6/Bbs3 from Trypanosomabrucei.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N17 S18 G19 K20 T21 T22 T40 G62 N125 K126 D128 N159 G160 L161
Binding residue
(residue number reindexed from 1)		N12 S13 G14 K15 T16 T17 T31 G53 N116 K117 D119 N150 G151 L152
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A63
Catalytic site (residue number reindexed from 1) A54
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0046872 metal ion binding
Biological Process
GO:0006886 intracellular protein transport
GO:0016192 vesicle-mediated transport
GO:0060271 cilium assembly
GO:0061512 protein localization to cilium
Cellular Component
GO:0005737 cytoplasm
GO:0005930 axoneme

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bas, PDBe:4bas, PDBj:4bas
PDBsum4bas
PubMed23184293
UniProtC9ZVV9

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