Structure of PDB 3a16 Chain D Binding Site BS01

Receptor Information
>3a16 Chain D (length=353) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESAIGEHLQCPRTLTRRVPDTYTPPFPMWVGRADDALQQVVMGYLGVQF
RDEDQRPAALQAMRDIVAGFDLPDGPAHHDLTHHIDNQGYENLIVVGYWK
DVSSQHRWSTSTPIASWWESEDRLSDGLGFFREIVAPRAEQFETLYAFQE
DLPGVGAVMDGISGEINEHGYWGSMRERFPISQTDWMQASGELRVIAGDP
AVGGRVVVRGHDNIALIRSGQDWADAEADERSLYLDEILPTLQSGMDFLR
DNGPAVGCYSNRFVRNIDIDGNFLDLSYNIGHWASLDQLERWSESHPTHL
RIFTTFFRVAAGLSKLRLYHEVSVFDAADQLYEYINCHPGTGMLRDAVTI
AEH
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 chain3a16 Chain D Residue 354 [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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PDB3a16 X-ray crystal structure of michaelis complex of aldoxime dehydratase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F27 L145 H169 G170 W172 G173 S174 M175 I217 S219 L242 M246 N279 L289 W292 S293 H299 I302 F306
Binding residue
(residue number reindexed from 1)		F27 L145 H169 G170 W172 G173 S174 M175 I217 S219 L242 M246 N279 L289 W292 S293 H299 I302 F306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D21 F27 E143 R178 S219 H299 F306 H320
Catalytic site (residue number reindexed from 1) D21 F27 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:3a16, PDBe:3a16, PDBj:3a16
PDBsum3a16
PubMed19740758
UniProtQ76K71|OXD_RHOER Aliphatic aldoxime dehydratase (Gene Name=oxd)

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