Structure of PDB 1h29 Chain A Binding Site BS15

Receptor Information
>1h29 Chain A (length=501) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGEKRADLIEIGAMERFGKLDLPKVAFRHDQHTTAVTGMGKDCAACHKSK
DGKMSLKFMRLDDNSAAELKEIYHANCIGCHTDLAKAGKKTGPQDGECRS
CHNPKPSAASSWKEIGFDKSLHYRHVASKAIKPVGDPQKNCGACHHVYDE
ASKKLVWGKNKEDSCRACHGEKPVDKRPALDTAAHTACISCHMDVAKTKA
ETGPVNCAGCHAPEAQAKFKVVREVPRLDRGQPDAALILPVPGKDAPREM
KGTMKPVAFDHKAHEAKANDCRTCHHVRIDTCTACHTVNGTADSKFVQLE
KAMHQPDSMRSCVGCHNTRVQQPTCAGCHGFIKPTKSDAQCGVCHVAAPG
FDAKQVEAGALLNLKAEQRSQVAASMLSARPQPKGTFDLNDIPEKVVIGS
IAKEYQPSEFPHRKIVKTLIAGIGEDKLAATFHIEKGTLCQGCHHNSPAS
LTPPKCASCHGKRGDRPGLKAAYHQQCMGCHDRMKIEKPANTACVDCHKE
R
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 chain1h29 Chain A Residue 1115 [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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PDB1h29 Sulfate Respiration in Desulfovibrio Vulgaris Hildenborough: Structure of the 16-Heme Cytochrome C Hmca at 2.5 A Resolution and a View of its Role in Transmembrane Electron Transfer
Resolution2.51 Å
Binding residue
(original residue number in PDB)		F447 P448 I452 T455 Q518 C519 C522 H523 K530 P531
Binding residue
(residue number reindexed from 1)		F410 P411 I415 T418 Q476 C477 C480 H481 K488 P489
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1h29, PDBe:1h29, PDBj:1h29
PDBsum1h29
PubMed12356749
UniProtP24092|HMWC_NITV2 High-molecular-weight cytochrome c (Gene Name=hmcA)

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