Structure of PDB 4zah Chain B Binding Site BS02

Receptor Information
>4zah Chain B (length=370) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIPFNAPPVVGTELDYMQSAMGSGKLCGDGGFTRRCQQWLEQRFGSAKV
LLTPSCTASLEMAALLLDIQPGDEVIMPSYTFVSTANAFVLRGAKIVFVD
VRPDTMNIDETLIEAAITDKTRVIVPVHYAGVACEMDTIMALAKKHNLFV
VEDAAQGVMSTYKGRALGTIGHIGCFSFHETKNYTAGGEGGATLINDKAL
IERAEIIREKGTNRSQKYTWRDIGSSYLMSDLQAAYLWAQLEAADRINQQ
RLALWQNYYDALAPLAKAGRIELPSIPDGCVQNAHMFYIKLRDIDDRSAL
INFLKEAEIMAVFHYIPLHGCPAGEHFGEFHGEDRYTTKESERLLRLPLF
YNLSPVNQRTVIATLLNYFS
Ligand information
Ligand IDT5K
InChIInChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)20(31)18(12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20+,21-,23-/m1/s1
InChIKeyLEIRFGMKEVPNBT-QBLVGKJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
CACTVS 3.385C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](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=N/[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)O
ACDLabs 12.01CC1C(C(C(C(O1)OP(OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O)(=O)O)O)O)\N=C\c4c(cnc(C)c4O)COP(O)(O)=O
FormulaC24 H35 N4 O19 P3
Name[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620695
PDB chain4zah Chain B Residue 500 [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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PDB4zah Structural Basis for the Stereochemical Control of Amine Installation in Nucleotide Sugar Aminotransferases.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		C55 T56 F81 D152 A154 S176 H178 K181 V318 F319 H320 Y321
Binding residue
(residue number reindexed from 1)		C56 T57 F82 D153 A155 S177 H179 K182 V312 F313 H314 Y315
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) F81 D152 Q155 H178 K181 R213 Y224 L234
Catalytic site (residue number reindexed from 1) F82 D153 Q156 H179 K182 R214 Y218 L228
Enzyme Commision number 2.6.1.59: dTDP-4-amino-4,6-dideoxygalactose transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0019180 dTDP-4-amino-4,6-dideoxygalactose transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0009246 enterobacterial common antigen biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zah, PDBe:4zah, PDBj:4zah
PDBsum4zah
PubMed26023720
UniProtP27833|WECE_ECOLI dTDP-4-amino-4,6-dideoxygalactose transaminase (Gene Name=wecE)

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