Structure of PDB 4ynr Chain A Binding Site BS01

Receptor Information
>4ynr Chain A (length=140) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDLEATLRAIVHSATSLVDARYGAMEVHDRQHRVLHFVYEGIDEETVRR
IGHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLGVPV
RVSFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANA
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 chain4ynr Chain A Residue 301 [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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PDB4ynr Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		G84 F98 Y100 I103 H113 P115 K116 G117 L118 G119 V120 S142 I143 G144 F145 P146 H149 M152 Y171 T173
Binding residue
(residue number reindexed from 1)		G24 F38 Y40 I43 H53 P55 K56 G57 L58 G59 V60 S82 I83 G84 F85 P86 H89 M92 Y108 T110
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:4ynr, PDBe:4ynr, PDBj:4ynr
PDBsum4ynr
PubMed25670859
UniProtP9WGK2|DEVS_MYCTO Oxygen sensor histidine kinase response regulator DevS/DosS (Gene Name=devS)

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