Structure of PDB 7cqi Chain S Binding Site BS02

Receptor Information
>7cqi Chain S (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTVKEKEELIEEWQPEPLVPPVPKDHPALNYNIVSGPPSHKTVVNGKECI
NFASFNFLGLLDNPRVKAAALASLKKYGVGTCGPRGFYGTFDVHLDLEDR
LAKFMKTEEAIIYSYGFATIASAIPAYSKRGDIVFVDRAACFAIQKGLQA
SRSDIKLFKHNDMADLERLLKEQEIEDQKNPRKARVTRRFIVVEGLYMNT
GTICPLPELVKLKYKYKARIFLEESLSFGVLGEHGRGVTEHYGINIDDID
LISANMENALASIGGFCCGRSFVIDHQRLSGQGYCFSASLPPLLAAAAIE
ALNIMEENPGIFAVLKEKCGQIHKALQGISGLKVVGESLSPAFHLQLEES
TGSREQDVRLLQEIVDQCMNRSIALTQARYLEKEEKCLPPPSIRVVVTVE
QTEEELERAASTIKEVAQAVL
Ligand information
Ligand IDGE0
InChIInChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(46)23-66-21-20-40-29(47)18-19-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-22-28-32(61-63(51,52)53)31(48)37(60-28)45-26-44-30-34(39)42-25-43-35(30)45/h25-26,28,31-33,37,48-49H,4-24H2,1-3H3,(H,40,47)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t28-,31-,32-,33+,37-/m1/s1
InChIKeySBIFJLISRCXPBF-QYIYCXJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC38 H68 N7 O17 P3 S
Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7cqi Chain T Residue 602 [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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PDB7cqi Structural insights into the assembly and substrate selectivity of human SPT-ORMDL3 complex.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P135 F138 R203
Binding residue
(residue number reindexed from 1)		P84 F87 R152
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.50: serine C-palmitoyltransferase.
Gene Ontology
Molecular Function
GO:0004758 serine C-palmitoyltransferase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006665 sphingolipid metabolic process
GO:0006686 sphingomyelin biosynthetic process
GO:0009058 biosynthetic process
GO:0030148 sphingolipid biosynthetic process
GO:0046511 sphinganine biosynthetic process
GO:0046512 sphingosine biosynthetic process
GO:0046513 ceramide biosynthetic process
GO:1904504 positive regulation of lipophagy
GO:1904649 regulation of fat cell apoptotic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0017059 serine palmitoyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cqi, PDBe:7cqi, PDBj:7cqi
PDBsum7cqi
PubMed33558762
UniProtO15269|SPTC1_HUMAN Serine palmitoyltransferase 1 (Gene Name=SPTLC1)

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