Structure of PDB 3c1m Chain A Binding Site BS02

Receptor Information
>3c1m Chain A (length=465) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVMKFGGTSVGSGERIRHVAKIVTKRKKEDDDVVVVVSAMSEVTNALVE
ISQQALDVRDIAKVGDFIKFIREKHYKAIEEAIKSEEIKEEVKKIIDSRI
EELEKVLIGVAYLGELTPKSRDYILSFGERLSSPILSGAIRDLGEKSIAL
EGGEAGIITDNNFGSARVKRLEVKERLLPLLKEGIIPVVTGFIGTTEEGY
ITTLGRGGSDYSAALIGYGLDADIIEIWTDVSGVYTTDPRLVPTARRIPK
LSYIEAMELAYFGAKVLHPRTIEPAMEKGIPILVKNTFEPESEGTLITND
MEMSDSIVKAISTIKNVALINIFGAGMVGVSGTAARIFKALGEEEVNVIL
ISQGSSETNISLVVSEEDVDKALKALKREFGDSFLNNNLIRDVSVDKDVC
VISVVGAGMRGAKGIAGKIFTAVSESGANIKMIAQGSSEVNISFVIDEKD
LLNCVRKLHEKFIEK
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 chain3c1m Chain A Residue 472 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c1m The Structural Basis for Allosteric Inhibition of a Threonine-sensitive Aspartokinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K6 G8 G9 S40 T230 D231 V232 V235 Y236 D239 R241 K266 V267
Binding residue
(residue number reindexed from 1)		K5 G7 G8 S39 T229 D230 V231 V234 Y235 D238 R240 K265 V266
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004072 aspartate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009090 homoserine biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c1m, PDBe:3c1m, PDBj:3c1m
PDBsum3c1m
PubMed18334478
UniProtQ57991|AK_METJA Probable aspartokinase (Gene Name=MJ0571)

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