Structure of PDB 7qv0 Chain A Binding Site BS01

Receptor Information
>7qv0 Chain A (length=139) Species: 237368 (Candidatus Scalindua brodae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNFEEVRELVPQKYPFLFIDKVIELQKESRIVCLKNISGNEPFFAGHFPD
FAIMPGVLIVEALAQASIILFKKSFKDKVFLLASANVRFSKPVFPGDQLI
LEIDIEKVISSAAIVKGVAKVGDKVVTKATLSFGVANKD
Ligand information
Ligand IDGC5
InChIInChI=1S/C17H31N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h6-7,15,22H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/b7-6-/t15-/m0/s1
InChIKeyIGFUSVMDVYHKKE-XHPSBEMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCC\C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCC/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
FormulaC17 H31 N2 O8 P S
NameS-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hex-2-enethioate
ChEMBL
DrugBank
ZINC
PDB chain7qv0 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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PDB7qv0 Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		H48 F49 M55 F95 S96 K97 P98
Binding residue
(residue number reindexed from 1)		H47 F48 M54 F89 S90 K91 P92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links