Structure of PDB 3w08 Chain B Binding Site BS01

Receptor Information
>3w08 Chain B (length=351) Species: 587753 (Pseudomonas chlororaphis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESAIDTHLKCPRTLSRRVPEEYQPPFPMWVARADEQLQQVVMGYLGVQY
RGEAQREAALQAMRHIVSSFSLPDGPQTHDLTHHTDSSGFDNLMVVGYWK
DPAAHCRWLRSAEVNDWWTSQDRLGEGLGYFREISAPRAEQFETLYAFQD
NLPGVGAVMDSTSGEIEEHGYWGSMRDRFPISQTDWMKPTNELQVVAGDP
AKGGRVVIMGHDNIALIRSGQDWADAEAEERSLYLDEILPTLQDGMDFLR
DNGQPLGCYSNRFVRNIDLDGNFLDVSYNIGHWRSLEKLERWAESHPTHL
RIFVTFFRVAAGLKKLRLYHEVSVSDAKSQVFEYINCHPHTGMLRDAVVA
P
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3w08 Chain B Residue 501 [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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PDB3w08 Crystal structure of aldoxime dehydratase and its catalytic mechanism involved in carbon-nitrogen triple-bond synthesis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F27 L145 H169 G170 W172 G173 S174 M175 S219 M246 N279 L289 W292 A293 H299 I302 F303 F306
Binding residue
(residue number reindexed from 1)		F27 L145 H169 G170 W172 G173 S174 M175 S219 M246 N279 L289 W292 A293 H299 I302 F303 F306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E143 R178 S219 H299 F306 H320
Catalytic site (residue number reindexed from 1) E143 R178 S219 H299 F306 H320
Enzyme Commision number 4.8.1.2: aliphatic aldoxime dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3w08, PDBe:3w08, PDBj:3w08
PDBsum3w08
PubMed23382199
UniProtQ7WSJ4|OXD_PSECL Aliphatic aldoxime dehydratase (Gene Name=oxdA)

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