Structure of PDB 6qvm Chain A Binding Site BS08

Receptor Information
>6qvm Chain A (length=658) Species: 1119529 (Carboxydothermus ferrireducens DSM 11255) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQYAKDTGKNCSYCHQVPASHKSQPGQQGRDQMDCMACHKAFMPLTSTA
QIPLTERGVLFMQNGKKLAVDLNYDPLTEANVVKEFARVSGLSESAFGKV
SGNITKQRLAYFLMVALKAQGEVAKVTANDLKKYADYTKAASANQKALVW
AVKKGYLSARKAGSKLYLDPTAAASRTEVVKAFNAVQAKYPRVLPAPTAY
AGTKKCQSCHGFSKFSATWHPNMVKTPDFFGSMLLWSLNDKFQASDVRYV
INSPTELLFVGKDYKYMPYAFDKAENQWVADSHTQNWLVSCAKCHVTGYP
GPNGITGTPYSVVGNTYKELFTEPGIGCEACHGPGALHAATGDPTKILGE
KDGIAASATCEKCHEGAHHRGGEYNDEYAIAGVSGTVYGKHGISLQTIQK
NSHGSVSCLECHSQDYRTALEDYLKANPGKTAADFNATVKLSDFKLGITC
VTCHSPHSEKGYGKQLRKEPNELCMECHTGEGFTATSGSKGVHHPQKEVF
TGQLGASFTALGIPEKVYNPMGSAECVTCHMPNGYHYFKVGKPTISIDNL
TIKNDSSLGSYQSRYKASYNSCSVCHDAVGFDANAVKAWTDKVDTRVNNI
LNQLKTTYAAAYNDPNYKYADTLAGIVAADASHGIHNTALTELLLDKAEY
YLTQIPKQ
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 chain6qvm Chain A Residue 708 [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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PDB6qvm Extracellular Fe(III) reductase structure reveals a modular organization enabling S-layer insertion and electron transfer to insoluble substrates
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H364 G371 Y374 C450 C453 H454 K464 L466 M531 H536
Binding residue
(residue number reindexed from 1)		H364 G371 Y374 C450 C453 H454 K464 L466 M531 H536
Annotation score4
External links