Structure of PDB 6hif Chain I Binding Site BS03

Receptor Information
>6hif Chain I (length=527) Species: 174633 (Candidatus Kuenenia stuttgartiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEIITHWVPHEVYGMPGEPDNSGKVFFSGLKAKYMGYPKDAQRSPYPGKY
SKFWKTLPAYRYYIPDYMYNRDEVRPSNPIKGTFKLEQCVACHSVMTPGI
VRDYNKSAHSKAEPAPTGCDTCHGNNHQKLTMPSSKACGTAECHETQYNE
QGQGGIGSHASCSSFAQVECAWSIERPPGDTAGCTFCHTSPEERCSTCHQ
RHQFDPAVARRSEQCKTCHWGKDHRDWEAYDIGLHGTVYQVNKWDTEQFD
FSKKLSDADYVGPTCQYCHMRGGHHNVQRASIVYTSMGMSMADRGAPLWK
EKRDRWVSICDDCHSPRFARENLQAMDESVKDASLKYRETFKVAEDLLID
GVLDPMPKDLCPDWSGQHIWSLKIGAYHDGEAYGGTTGESGEFRMSNCTD
VERLCFESVGYFQTYIYKGMAHGSWNDATYSDGSFGMDRWLVNVKQNASR
ARRLAALEKKVGISWQPEQFWKTGEWLDQLTGPYIVKNHPGKTIFDLCPD
PGWLDTHHAPAEEVEYIERKLKELGIT
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain6hif Chain G Residue 603 [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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PDB6hif A 192-heme electron transfer network in the hydrazine dehydrogenase complex.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N458 Y462
Binding residue
(residue number reindexed from 1)		N426 Y430
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H220 D255 H256 Y462
Catalytic site (residue number reindexed from 1) H188 D223 H224 Y430
Enzyme Commision number 1.7.2.8: hydrazine dehydrogenase.
External links
PDB RCSB:6hif, PDBe:6hif, PDBj:6hif
PDBsum6hif
PubMed31001586
UniProtQ1PW30|HDH_KUEST Hydrazine dehydrogenase (Gene Name=kustc0694)

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