Structure of PDB 1gws Chain A Binding Site BS01

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 601 [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)		F33 H35 H38 V42 C49 C52 H53 M60 L62 F64 R66 Y79 H191 I195
Binding residue
(residue number reindexed from 1)		F24 H26 H29 V33 C40 C43 H44 M51 L53 F55 R57 Y70 H182 I186
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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