Structure of PDB 6qvm Chain A Binding Site BS07

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 707 [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)		T397 I398 N401 C408 C411 H412 C477 H478 H494
Binding residue
(residue number reindexed from 1)		T397 I398 N401 C408 C411 H412 C477 H478 H494
Annotation score4
External links