Structure of PDB 5zzw Chain B Binding Site BS01

Receptor Information
>5zzw Chain B (length=400) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYPITDFEKYLQDITKVRGPMSIDTFIKEVLTNPKYGYYMNKDVFGKGGD
FITAPEVSQLFGEMIGIWCVATWEAMGKPKKLQIVEMGPGRGTLMKDILR
STKVFKEFYDSISVHLVEASPANKKTQKQNLLYFKDKAINFDHKTIGETP
NGIKVTWVGKLEEVPTDIPTLFLAQEFFDALPIHVFRFSREKNDWCEVLV
DEDITEHGEYYLRFVQSKGPTLMTTAVKHLLPEFGLDGYQVELGLAGLAI
SQQIANRIDKSGGAALIIDYGYDKIVKSSLQAIRDHEFVDILDKPGTADL
SVWVDFQTIRKTVKLLKNKSTAIGPVDQGIFLKEMGIEHRLAQIGRKLDS
NEKFEELVMGYKKLVDPKEMGTNYKVITICDKNITPIGFSTSKTYDDEDL
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5zzw Chain B Residue 501 [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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PDB5zzw Proteobacterial Origin of Protein Arginine Methylation and Regulation of Complex I Assembly by MidA.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y121 F133 T135 G170 P171 G172 E200 N205 Q257 F259
Binding residue
(residue number reindexed from 1)		Y39 F51 T53 G88 P89 G90 E118 N123 Q175 F177
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.51,Kd=3.1uM
Enzymatic activity
Enzyme Commision number 2.1.1.320: type II protein arginine methyltransferase.
External links
PDB RCSB:5zzw, PDBe:5zzw, PDBj:5zzw
PDBsum5zzw
PubMed30134162
UniProtQ54S83|NDUF7_DICDI Protein arginine methyltransferase NDUFAF7 homolog, mitochondrial (Gene Name=midA)

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