Structure of PDB 6uy3 Chain A Binding Site BS01

Receptor Information
>6uy3 Chain A (length=236) Species: 1579311 (Camelidae mixed library) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLVESGGGLVQAGGSLRLSCAASRRSSRSWAMHWVRQAPGKGLEWVAVI
SYDGRLKYYADSVKGRFTISRDNAEYLVYLQMNSLRAEDTAVYYCAAEEG
DGGFFDYWGQGTLVTVSSGSVLTQPPSASGTPGQRVTISCSGSSSNIGSN
YVNWYQQLPGTAPKLLIYRNNERPSGVPDRFSGSKSGTSASLAISGLRSE
DEADYYCAAWDGSLSGRGVFGTGTKLTVLENLYFQG
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain6uy3 Chain A Residue 306 [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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PDB6uy3 Direct control of CAR T cells through small molecule-regulated antibodies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V2 A24 R26 S28 S29 R30 W32 R72 Y77 L78 V79
Binding residue
(residue number reindexed from 1)		V1 A23 R25 S27 S28 R29 W31 R71 Y76 L77 V78
Annotation score1
External links