Structure of PDB 6j9q Chain C Binding Site BS01

Receptor Information
>6j9q Chain C (length=513) Species: 31285 (Trypanosoma brucei gambiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTMKYVGSIDQGTTSTRFIIFDERQRPVSVHQVPHTQHTPHPGWLEHDPM
EIFRSACKCMSVAIAKLRQKDASFRKIEAIGITNQRETTVAWDRVTKEPL
CYAPVWNDLRTYDITKKVTAELGGGDSMFASKITGLPVSTYFAAFKMRWM
LENVPAVADACRRGTLCFGTIDTWLMYKLSGGKAFVTDVTNASRTFLMDL
RTRKWSPELCEKLKIPMETLPEIRSNSELFGYVETDECGVAAALNERTPI
MGSIGDQQSALFGNMCFEKGEAKNTYGTGCFLLMNVGEEARFSKHGLLST
VGFQVGRDGPCYYALEGAIACAGATVEWMRRNMNLFSHITECEKLARSVP
GTQGIVFVPAFSGLLAPYWDPSARGTIVGMTLKTTRAHVIRAALQAIALQ
LNDVVGSMKRDAGLNLSSLRVDGGLSKNGLLMEIQASLLGVDILVPSMHE
TTALGAALCAGLAAGVWTSLEEVKAVSRRENSWKTVSPSGSAMEREAMIA
EWREALKRTKWAK
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[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
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6j9q Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j9q Reaction mechanism of the reverse reaction of African human trypanosomes glycerol kinase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G275 T276 G421 G422 L423 K425
Binding residue
(residue number reindexed from 1)		G277 T278 G423 G424 L425 K427
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.30: glycerol kinase.
Gene Ontology
Molecular Function
GO:0004370 glycerol kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006071 glycerol metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006641 triglyceride metabolic process
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
GO:0046167 glycerol-3-phosphate biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6j9q, PDBe:6j9q, PDBj:6j9q
PDBsum6j9q
PubMed
UniProtD3KVM3

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