Structure of PDB 1uqs Chain A Binding Site BS01

Receptor Information
>1uqs Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFQGPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKP
WSKGNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGC
ELHSGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQ
GIMETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRL
QLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVA
DGEAAGLSCRVKHSSLEGQDIILYWGPGSG
Ligand information
Ligand IDGMM
InChIInChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1
InChIKeyBVARSKHQNMUXIB-WOUBZNJSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(OCC1OC(O)C(O)C(O)C1O)C(CCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC66 H126 O8
NameGLUCOSE MONOMYCOLATE;
6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIENOYL]-ALPHA-D-IDOPYRANOSE
ChEMBL
DrugBank
ZINC
PDB chain1uqs Chain A Residue 1283 [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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PDB1uqs The crystal structure of human CD1b with a bound bacterial glycolipid.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F10 V12 Q14 H38 F70 Y73 E80 F84 M90 I96 F123 F144 Y151 I154
Binding residue
(residue number reindexed from 1)		F8 V10 Q12 H36 F68 Y71 E78 F82 M88 I94 F121 F142 Y149 I152
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1uqs, PDBe:1uqs, PDBj:1uqs
PDBsum1uqs
PubMed14764708
UniProtP29016|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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