Structure of PDB 1gws Chain A Binding Site BS12

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 612 [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)		I244 L245 P246 T259 M260 V263 L305 E306 M309 H310 C318 C347 C350 H351
Binding residue
(residue number reindexed from 1)		I235 L236 P237 T250 M251 V254 L296 E297 M300 H301 C309 C338 C341 H342
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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