Structure of PDB 4xgk Chain A Binding Site BS01

Receptor Information
>4xgk Chain A (length=386) Species: 257309 (Corynebacterium diphtheriae NCTC 13129) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDFDLIVVGSGLFGLTVAERAASQLGKKVLIVEKRSHLGGNAYSEAEPET
GIEIHKYGAHLFHTSNKRVWDYVNQFTAFTGYQHRVFAMHNGTAYQFPMG
LGLINQFFGRYYTPDEARELIKEQSAEIDSKDATNLEEKAISLIGRPLYE
AFIRDYTAKQWQTDPKELPAGNITRLPVRYNFDNRYFNDTYEGLPVDGYA
QWLSNMADHENIEVRLDTDWFEVREDLRAQNPEAPVVYTGPLDRYFDYSE
GHLGWRTLDFETEVLNTGDFQGTPVMNYNDAEFPYTRIHEFRHFHPERED
RHPKDKTVIMKEYSRFAEEGDEPYYPINTPSDREMLFKYRELADAETESG
KVYFGGRLGTYQYLDMHMAIASALSMFDNKLVDALK
Ligand information
Ligand ID40K
InChIInChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
InChIKeyPIDZXRXAOSMZRQ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O)O)c4ccc(cc4)Cl
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C([C@@H](S3)CC(=O)O)c4ccc(cc4)Cl
ACDLabs 12.01Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
CACTVS 3.385OC(=O)C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
FormulaC16 H11 Cl N4 O2 S2
Name[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
ChEMBL
DrugBank
ZINCZINC000008391836
PDB chain4xgk Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xgk Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents.
Resolution2.652 Å
Binding residue
(original residue number in PDB)		Q161 W162 R288 S315 Y326
Binding residue
(residue number reindexed from 1)		Q160 W161 R287 S314 Y325
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R176 R180 R257 R288 E313 Y364 D366
Catalytic site (residue number reindexed from 1) R175 R179 R256 R287 E312 Y363 D365
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4xgk, PDBe:4xgk, PDBj:4xgk
PDBsum4xgk
PubMed26214585
UniProtQ6NER4

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