Structure of PDB 9em9 Chain B Binding Site BS01

Receptor Information
>9em9 Chain B (length=512) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIAPQCQNLREQVNQLIELLRQEPTLRSQQDTSIVETALGKALSPRFEI
VFAGAFSAGKSMLINALLERELLYSAEGHATGTECHIEYANANEERVVLT
FLSEAEIRQQALILAKYLNVNVGDLNINQPEAVKVVSQYCQKIIAEEGGE
NKSERAKQANALHLLLIGFEQNRERINTVQNSTYSMDQLNFSSLAEAAGY
ARRGANSAVLKRLDYFCNHSLLKDGNVLVDLPGIDAPVKEDAERAYRKIE
SPDTSAVICVLKPAAAGDMSAEETQLLERISKNHGIRDRVFYVFNRIDDT
WYNTQLRQRLEGLIQSQFRDNSRVYKTSGLLGFYGSQVKQTNSSTRFGLD
SIFATTIKGFDGEEETPQFVSEFNNYCANSGKLLSTAFRVSVNGYETSNE
NYVRILSEWGIPLVDQLIHDSGIESFRSGIGLYLAEEKYPELFATLANDL
QPLCIALRQFYLENYRQLDSQPKIARNSRLQSEIKQKIDLYQTSIVSINE
CLKAMQIFEQLP
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 chain9em9 Chain B Residue 801 [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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PDB9em9 Structural basis for GTPase activity and conformational changes of the bacterial dynamin-like protein SynDLP.
Resolution3.76 Å
Binding residue
(original residue number in PDB)		F57 S58 A59 G60 K61 S62 S76 A77 E78 T82 G234 D299 S329 L331 Q369 E373
Binding residue
(residue number reindexed from 1)		F56 S57 A58 G59 K60 S61 S75 A76 E77 T81 G233 D298 S328 L330 Q368 E372
Annotation score4
External links