Structure of PDB 3t1q Chain A Binding Site BS01

Receptor Information
>3t1q Chain A (length=178) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REINFKIVYYGPGLSGKTTNLKWIYSKVPEGRKGEMVSLATEDERTLFFD
FLPLDIKTRFHLYTVPGQVFYNASRKLILRGVDGIVFVADSAPNRLRANA
ESMRNMRENLAEYGLTLDDVPIVIQVNKRDLPDALPVEMVRAVVDPEGKF
PVLEAVATEGKGVFETLKEVSRLVLARV
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 chain3t1q Chain A Residue 197 [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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PDB3t1q Structural analysis of the Ras-like G protein MglA and its cognate GAP MglB and implications for bacterial polarity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L22 G24 K25 T26 T27 R53 T54 G81 N141 K142 D144 V170 T172
Binding residue
(residue number reindexed from 1)		L14 G16 K17 T18 T19 R45 T46 G67 N127 K128 D130 V156 T158
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3t1q, PDBe:3t1q, PDBj:3t1q
PDBsum3t1q
PubMed21847100
UniProtQ5SJ82

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