Structure of PDB 4iw9 Chain B Binding Site BS01

Receptor Information
>4iw9 Chain B (length=215) Species: 272629 (Mannheimia haemolytica PHL213) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMKLYGLTGACSFVPHVALEWVKLRANQDYAFQAVSREFIKSAEY
LALNPRGNVPLLVDGDLALTQNQAIVHYLDELYPEAKLFGSKTARDKAKA
ARWLAFFNSDVHKSFVPLFRLPSYAEGNETLTKTIRQQSAEQILEQLAFA
NAHLENHIFFGEEISVADAYLYIMLNWCRLLGLDFSHLSQLSAFMQRVEA
DQGVDNVREQEGLKG
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4iw9 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iw9 Crystal Structure of Probable Glutathione S-Transferase Mha_0454 (Target Efi-507015) from Mannheimia Haemolytica
Resolution1.76 Å
Binding residue
(original residue number in PDB)		L6 A9 C10 R36 N52 V53 Q65 N66 H106
Binding residue
(residue number reindexed from 1)		L12 A15 C16 R42 N58 V59 Q71 N72 H112
Annotation score4
External links