Structure of PDB 1gzq Chain A Binding Site BS01

Receptor Information

>1gzq 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]

AFQGPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKP
WSKGNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGC
ELHSGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQ
GIMETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRL
QLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVA
DGEAAGLSCRVKHSSLEGQDIILYWGP

Ligand information

Ligand ID

PII

InChI

InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1

InChIKey

QVAGJHIIXLLVCI-KSGPIMHQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
CACTVS 3.341	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O
CACTVS 3.341	CCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O

Formula

C42 H81 O13 P

Name

2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE

PDB chain

1gzq Chain A Residue 1280 [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	1gzq Structure of Human Cd1B with Bound Ligands at 2.3 A, a Maze for Alkyl Chains
Resolution	2.26 Å
Binding residue (original residue number in PDB)	F10 H38 I69 V72 Y73 A100 V126 A129 M155 T157 C166
Binding residue (residue number reindexed from 1)	F8 H36 I67 V70 Y71 A98 V124 A127 M153 T155 C164
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1gzq, PDBe:1gzq, PDBj:1gzq
PDBsum	1gzq
PubMed	12118248
UniProt	P29016\|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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