Structure of PDB 1gws Chain A Binding Site BS06

Receptor Information
>1gws Chain A (length=503) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRADLIEIGAMERFGKLDLPKVAFRHDQHTTAVTGMGKDCAACHKSKDGK
MSLKFMRLDDNSAAELKEIYHANCIGCHTDLAKAGKKTGPQDGECRSCHN
PKPSAASSWKEIGFDKSLHYRHVASKAIKPVGDPQKNCGACHHVYDEASK
KLVWGKNKEDSCRACHGEKPVDKRPALDTAAHTACISCHMDVAKTKAETG
PVNCAGCHAPEAQAKFKVVREVPRLDRGQPDAALILPVPGKDAPREMKGT
MKPVAFDHKAHEAKANDCRTCHHVRIDTCTACHTVNGTADSKFVQLEKAM
HQPDSMRSCVGCHNTRVQQPTCAGCHGFIKPTKSDAQCGVCHVAAPGFDA
KQVEAGALLNLKAEQRSQVAASMLSARPQPKGTFDLNDIPEKVVIGSIAK
EYQPSEFPHRKIVKTLIAGIGEDKLAATFHIEKGTLCQGCHHNSPASLTP
PKCASCHGKPFDADRGDRPGLKAAYHQQCMGCHDRMKIEKPANTACVDCH
KER
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 chain1gws Chain A Residue 606 [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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PDB1gws The Crystal Structure of the Hexadaca-Heme Cytochrome Hmc and a Structural Model of its Complex with Cytochrome C3
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F123 R130 H131 C150 C194 C197 H198 E207 T208 G209 P210 F225
Binding residue
(residue number reindexed from 1)		F114 R121 H122 C141 C185 C188 H189 E198 T199 G200 P201 F216
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:1gws, PDBe:1gws, PDBj:1gws
PDBsum1gws
PubMed12467575
UniProtP24092|HMWC_NITV2 High-molecular-weight cytochrome c (Gene Name=hmcA)

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