Structure of PDB 7dbs Chain A Binding Site BS01

Receptor Information
>7dbs Chain A (length=252) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPPNIHFLEEVTSTMDVARTMRATAGGKAFAVVAAEQTAGRGTGGRTWTS
PKGNLYMTVGVPQLGCLKEELVPVLPLICGLACRRAVLEVLHLDGALAKA
SVAADAAKAVATKWPNDIIYNHKKIGGTLIESDGDYLIIGIGMNIAVAPQ
MDAGREATMINTIAEDFGVKSCPPRDLANAIWCHLFDICSSPEWTRELVI
ESFDKVMDKSLKLHKRLPGGRDPEELTAVSLNSWGHLKVRHADGTVEDLS
AE
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain7dbs Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dbs Leishmania major biotin protein ligase forms a unique cross-handshake dimer.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		T18 M19 Q41 G44 R45 T47 W52 M61 K131 I148 G149
Binding residue
(residue number reindexed from 1)		T14 M15 Q37 G40 R41 T43 W48 M57 K124 I141 G142
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0016874 ligase activity
Biological Process
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7dbs, PDBe:7dbs, PDBj:7dbs
PDBsum7dbs
PubMed33825711
UniProtQ4Q6F6

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