Structure of PDB 4jz7 Chain B Binding Site BS01

Receptor Information
>4jz7 Chain B (length=285) Species: 184922 (Giardia lamblia ATCC 50803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSAGKTVVIALGGNAMLQAKEKGDYDTQRKNVEIAASEIYKIHKAGYKVV
LTSGNGPQVGAIKLQNQAAAGVSPEMPLHVCGAMSQGFIGYMMSQAMDNV
FCANNEPANCVTCVTQTLVDPKDQAFTNPTKPVVVPSPRPLEIVEYGVIK
TLIDNNVLVICTNGGGIPCKRENKVISGVDAVIDKDLATSLLAKTLNSDY
LMILTDVLNACINYKKPDERKLEEIKLSEILALEKDGHFAAGSMGPKVRA
AIEFTQATGKMSIITSLSTAVDALNGKCGTRIIKD
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 chain4jz7 Chain B Residue 401 [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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PDB4jz7 Crystal Structures of Carbamate Kinase from Giardia lamblia Bound with Citric Acid and AMP-PNP.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G12 G13 K216 T236 D237 V238 C242 Y245 S274 M275 K278
Binding residue
(residue number reindexed from 1)		G12 G13 K185 T205 D206 V207 C211 Y214 S243 M244 K247
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G13 N14 K131 K216 K278
Catalytic site (residue number reindexed from 1) G13 N14 K131 K185 K247
Enzyme Commision number 2.7.2.2: carbamate kinase.
Gene Ontology
Molecular Function
GO:0008804 carbamate kinase activity
GO:0016301 kinase activity
Biological Process
GO:0006525 arginine metabolic process
GO:0016310 phosphorylation
GO:0019546 arginine deiminase pathway
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:4jz7, PDBe:4jz7, PDBj:4jz7
PDBsum4jz7
PubMed23700444
UniProtA8BB85

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