Structure of PDB 4kf9 Chain A Binding Site BS02

Receptor Information

>4kf9 Chain A (length=318) Species: 564066 (Ralstonia solanacearum IPO1609) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VMTELILHHYATSPFSEKARLILGYKDQPWKSVTVPVILPKPDVMPLTGG
YRRTPFLQIGADIYCDTALIAQVLESIHPVPTLYPADRAAAAFAMAQWAD
TTLFWAAASFVGQPEGFKSLMAGLPEDFVKAFVEDRKAMRAGGTGLRTPL
PEAVATLQVFLAQLERQFATGEHIFLFGEQPTIADFSVYHALWFIRRATA
VAGILDAHPEVVAWMHRMAGFGHAQAQPMTPAEALAIARAATPRALTDAG
AGADFDARYGLPKGTRVTVAATDYAVDPVEGDLVVSTRDAVGVLREDPRV
GQVVVHFPRVGYAVRKVE

Ligand information

Ligand ID

GSH

InChI

InChI=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

InChIKey

RWSXRVCMGQZWBV-WDSKDSINSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

Formula

C10 H17 N3 O6 S

Name

GLUTATHIONE

PDB chain

4kf9 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4kf9 Crystal structure of a glutathione transferase family member from ralstonia solanacearum, target efi-501780, with bound gsh coordinated to a zinc ion, ordered active site
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y11 S14 F16 K42 R53 R54 T55 D67 T68 R137 Y275
Binding residue (residue number reindexed from 1)	Y10 S13 F15 K41 R52 R53 T54 D66 T67 R136 Y274
Annotation score	4

External links

PDB	RCSB:4kf9, PDBe:4kf9, PDBj:4kf9
PDBsum	4kf9
PubMed

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