Structure of PDB 7f30 Chain A Binding Site BS01

Receptor Information
>7f30 Chain A (length=339) Species: 98228 (Bacillus sp. OxB-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNMPENHNPQANAWTAEFPPEMSYVVFAQIGIQSKSLDHAAEHLGMMKK
SFDLRTGPKHVDRALHQGADGYQDSIFLAYWDEPATFKSWVADPEVQKWW
SGKKIDENSPIGYWSEVTTIPIDHFETLHSGENYDNGVSHFVPIKHTEVH
EYWGAMRDRMPVSASSDLESPLGLQLPEPIVRESFGKRLKVTAPDNICLI
RTAQNWSKCGSGERETYIGLVEPTLIKANTFLRENASETGCISSKLVYEQ
THDGEIVDKSCVIGYYLSMGHLERWTHDHPTHKAIYGTFYEMLKRHDFKT
ELALWHEVSVLQSKDIELIYVNCHPSTGFLPFFEVTEIQ
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 chain7f30 Chain A Residue 401 [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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PDB7f30 Crystal structural analysis of aldoxime dehydratase from Bacillus sp. OxB-1: Importance of surface residues in optimization for crystallization.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H150 E151 G154 M156 T202 V262 L272 W275 T276 H277 H282 I285 Y286 F289
Binding residue
(residue number reindexed from 1)		H150 E151 G154 M156 T202 V262 L272 W275 T276 H277 H282 I285 Y286 F289
Annotation score1
Enzymatic activity
Enzyme Commision number 4.8.1.4: phenylacetaldoxime dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0018814 phenylacetaldoxime dehydratase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7f30, PDBe:7f30, PDBj:7f30
PDBsum7f30
PubMed35272237
UniProtP82604|OXD_BACSX Phenylacetaldoxime dehydratase (Gene Name=oxd)

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