Structure of PDB 7l7x Chain BBB Binding Site BS03

Receptor Information
>7l7x Chain BBB (length=395) Species: 335284 (Psychrobacter cryohalolentis K5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFSPWPSFTQIEADAVSRVLLSNQVNYWTGQECRQFETEFAEWADSKYAI
AMGNGTLALDVALQALDIGAGDEVIVTPRTFIASISSVVNIGATPVFSDV
DEATGNITPESIAAVLTDKTKGIVCVHLAGWPCDMDGIMALADKHNLYVI
EDCAQAHGATYKGRSVGSIGHIGAWSFCQDKIMTTGGEGGMVTTNDEQLW
RKMWAYKDHGKSYAAVYETDHAPGYRWLHESFGTNWRMTEMQAVLGRIQL
KRMPDWTAKRTANAQTILDACAKWEAKGYLSVPRLEESVQFADSTHAYYK
LYVYVQSDNLPKEWSRDRIIREINDLGVPCFSGSASEVYLEKAFDNTGLR
PENRLPVAKQLGETSLMFLVHPTLTEDEIKQTVQAIDGVFANIHN
Ligand information
Ligand ID4RA
InChIInChI=1S/C25H36N5O20P3/c1-10-19(33)14(13(6-26-10)8-45-51(38,39)40)7-27-17-11(2)47-24(18(21(17)35)28-12(3)31)49-53(43,44)50-52(41,42)46-9-15-20(34)22(36)23(48-15)30-5-4-16(32)29-25(30)37/h4-7,11,15,17-18,20-24,33-36H,8-9H2,1-3H3,(H,28,31)(H,41,42)(H,43,44)(H,29,32,37)(H2,38,39,40)/b27-7+/t11-,15-,17-,18-,20-,21+,22-,23-,24-/m1/s1
InChIKeyBKHPSAUTHKIVAK-OTBUILFPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O
CACTVS 3.385C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C)O
ACDLabs 12.01O=C1N(C=CC(N1)=O)C2OC(C(C2O)O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C(C(O3)C)\N=C\c4c(O)c(C)ncc4COP(O)(O)=O
FormulaC25 H36 N5 O20 P3
Name[(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620272
PDB chain7l7x Chain BBB Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7l7x Characterization of two enzymes from Psychrobacter cryohalolentis that are required for the biosynthesis of an unusual diacetamido-d-sugar.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		N58 G59 T60 F85 D156 A158 Q159 S180 C182 Q183 K185 G337
Binding residue
(residue number reindexed from 1)		N54 G55 T56 F81 D152 A154 Q155 S176 C178 Q179 K181 G333
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7l7x, PDBe:7l7x, PDBj:7l7x
PDBsum7l7x
PubMed33639157
UniProtQ1QD32

[Back to BioLiP]