Structure of PDB 4s1d Chain C Binding Site BS01

Receptor Information
>4s1d Chain C (length=212) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLQQSGAELVKPGASVKLSCTSSGFNNKDTFFQWVKQRPEEGLEWIGRI
DPANGFTKYDPKFQGKATITVDTSSNTAYLQLNSLTSEDTALYYCTRWDT
YGAAWFAYWGQGTLVTVSAAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVT
VTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPA
SSTKVDKKIVPR
Ligand information
Ligand ID41M
InChIInChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1
InChIKeyBFTIPPVTTJTHLM-MNXVOIDGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2
CACTVS 3.385N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(N)=O
CACTVS 3.385N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2
FormulaC16 H29 N5 O3 S
NameN~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide;
N-epsilon-Biotinyl-lysine-amid
ChEMBL
DrugBank
ZINCZINC000004899883
PDB chain4s1d Chain D Residue 301 [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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PDB4s1d Hapten-directed spontaneous disulfide shuffling: a universal technology for site-directed covalent coupling of payloads to antibodies.
Resolution2.5 Å
Binding residue
(original residue number in PDB)
T32 F33 W106
Binding residue
(residue number reindexed from 1)
T31 F32 W105
Annotation score1
External links