Structure of PDB 7ryo Chain A Binding Site BS01

Receptor Information
>7ryo Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSFHVIWIASFYNHSWKQNLVSGWLSDLQTHTWDSNSSTIVFLWPWSRG
NFSNEEWKELETLFRIRTIRSFEGIRRYAHELQFEYPFEIQVTGGCELHS
GKVSGSFLQLAYQGSDFVSFQNNSWLPYPVAGNMAKHFCKVLNQNQHEND
ITHNLLSDTCPRFILGLLDAGKAHLQRQVKPEAWLSHGPSPGPGHLQLVC
HVSGFYPKPVWVMWMRGEQEQQGTQRGDILPSADGTWYLRATLEVAAGEA
ADLSCRVKHSSLEGQDIVLYWEGSLVP
Ligand information
Ligand IDWGR
InChIInChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1
InChIKeyJLBSVDZUWJLOCF-ZLKQSCCRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3ccccc3O)C
CACTVS 3.385CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O
ACDLabs 12.01O=C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C(=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1)c1ccccc1O
CACTVS 3.385CCCCCCCCCCCCCCCCCC=CC(=O)NCCCC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@]2(COC(=N2)c3ccccc3O)C
FormulaC47 H75 N5 O8
Namedideoxymycobactin-838;
(2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
ChEMBL
DrugBank
ZINCZINC000168845608
PDB chain7ryo Chain A Residue 403 [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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PDB7ryo Atypical sideways recognition of CD1a by autoreactive gamma delta T cell receptors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W14 V28 S29 W63 R73 S77 I81 F90 G100 L116 F123 W131 F144 C166
Binding residue
(residue number reindexed from 1)		W8 V22 S23 W57 R67 S71 I75 F84 G94 L110 F117 W125 F138 C160
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7ryo, PDBe:7ryo, PDBj:7ryo
PDBsum7ryo
PubMed35790773
UniProtP06126|CD1A_HUMAN T-cell surface glycoprotein CD1a (Gene Name=CD1A)

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