Structure of PDB 1bxr Chain A Binding Site BS05
Receptor Information
>1bxr Chain A (length=1073) Species:
562
(Escherichia coli) [
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MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVILVNSN
PATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCAL
ELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAH
TMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSP
TKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITV
APAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEM
NPRVSRSSALASKATGFPIAKVAAKLAVGYTLDELMNDITGGRTPASFEP
SIDYVVTKIPRFNFEKFAGANDRLTTQMKSVGEVMAIGRTQQESLQKALR
GLEVGATGFDPKVSLDDPEALTKIRRELKDAGADRIWYIADAFRAGLSVD
GVFNLTNIDRWFLVQIEELVRLEEKVAEVGITGLNADFLRQLKRKGFADA
RLAKLAGVREAEIRKLRDQYDLHPVYKRVDTCAAEFATDTAYMYSTYEEE
CEANPSTDREKIMVLGGGPNRIGQGIEFDYCCVHASLALREDGYETIMVN
CNPETVSTDYDTSDRLYFEPVTLEDVLEIVRIEKPKGVIVQYGGQTPLKL
ARALEAAGVPVIGTSPDAIDRAEDRERFQHAVERLKLKQPANATVTAIEM
AVEKAKEIGYPLVVRPSYVLGGRAMEIVYDEADLRRYFQTAVSVSNDAPV
LLDHFLDDAVEVDVDAICDGEMVLIGGIMEHIEQAGVHSGDSACSLPAYT
LSQEIQDVMRQQVQKLAFELQVRGLMNVQFAVKNNEVYLIEVNPRAARTV
PFVSKATGVPLAKVAARVMAGKSLAEQGVTKEVIPPYYSVKEVVLPFNKF
PGVDPLLGPEMRSTGEVMGVGRTFAEAFAKAQLGSNSTMKKHGRALLSVR
EGDKERVVDLAAKLLKQGFELDATHGTAIVLGEAGINPRLVNKVHEGRPH
IQDRIKNGEYTYIINTTSGRRAIEDSRVIRRSALQYKVHYDTTLNGGFAT
AMALNADATEKVISVQEMHAQIK
Ligand information
Ligand ID
ANP
InChI
InChI=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
InChIKey
PVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(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 12.01
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0
c1nc(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
Formula
C10 H17 N6 O12 P3
Name
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBL
CHEMBL1230989
DrugBank
ZINC
ZINC000008660410
PDB chain
1bxr Chain A Residue 1084 [
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Receptor-Ligand Complex Structure
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PDB
1bxr
Carbamoyl phosphate synthetase: closure of the B-domain as a result of nucleotide binding.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
R675 V713 R715 L720 G721 G722 M725 D753 F755 L756 E761 A785 G786 V787 H788 Q829 E841 N843 R848
Binding residue
(residue number reindexed from 1)
R675 V713 R715 L720 G721 G722 M725 D753 F755 L756 E761 A785 G786 V787 H788 Q829 E841 N843 R848
Annotation score
3
Binding affinity
PDBbind-CN
: -logKd/Ki=3.40,Ki=0.4mM
Enzymatic activity
Catalytic site (original residue number in PDB)
R129 R169 M174 G176 K202 E215 H243 N283 Q285 E299 N301 R303 S307 D338 G507 K634 R715 G721 G722 S745 E761 D769 Q829 E841 N843 R848 P901
Catalytic site (residue number reindexed from 1)
R129 R169 M174 G176 K202 E215 H243 N283 Q285 E299 N301 R303 S307 D338 G507 K634 R715 G721 G722 S745 E761 D769 Q829 E841 N843 R848 P901
Enzyme Commision number
6.3.4.16
: carbamoyl-phosphate synthase (ammonia).
6.3.5.5
: carbamoyl-phosphate synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004087
carbamoyl-phosphate synthase (ammonia) activity
GO:0004088
carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016597
amino acid binding
GO:0016874
ligase activity
GO:0046872
metal ion binding
Biological Process
GO:0006221
pyrimidine nucleotide biosynthetic process
GO:0006526
L-arginine biosynthetic process
GO:0006541
glutamine metabolic process
GO:0008652
amino acid biosynthetic process
GO:0019856
pyrimidine nucleobase biosynthetic process
GO:0044205
'de novo' UMP biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005951
carbamoyl-phosphate synthase complex
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1bxr
,
PDBe:1bxr
,
PDBj:1bxr
PDBsum
1bxr
PubMed
10029528
UniProt
P00968
|CARB_ECOLI Carbamoyl phosphate synthase large chain (Gene Name=carB)
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