Structure of PDB 1yiq Chain A Binding Site BS03

Receptor Information
>1yiq Chain A (length=684) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADIPANVDGARIIAADKEPGNWMSTGRTYDEQRYSPLKQISDQNVGQLGL
AWSYKLDLDRGVEATPIVVDGVMYTTGPFSVVYALDARDGRLIWKYDPQS
DRHRAGEACCDAVNRGVAVWKGKVYVGVLDGRLEAIDAKTGQRAWSVDTR
ADHKRSYTITGAPRVVNGKVVIGNGGAEFGVRGYVTAYDAETGKEAWRFY
TVPGDPKLPPEGKGMEIAAKTWFGDAYVEQGGGGTAWDSFAYDPELNLLY
IGVGNGSLWDPKWRSQAKGDNLFLSSIVAVNADTGEYVWHYQTTPGDAWD
YTATQHMILAELPIDGKPRKVLMQAPKNGFFYVIDRATGELLSAKGIVPQ
SWTKGMDMKTGRPILDEENAAYWKNGKRNLVTPAFWGAHDWQPMSYNPDT
GLVYIPAHIMSAYYEHIPEAPKRNPFKSMYQLGLRTGMMPEGAEGLLEMA
KSWSGKLIAWDPVKQQAAWEVPYVTIFNGGTLSTAGNLVFEGSADGRVIA
YAADTGEKLWEQPAASGVMAAPVTYSVDGEQYVTFMAGWGGAFSTFAGAL
SLRAGVQPYAQVLTYKLGGTAKLQEPAPRPDTPKPPALSNDTASIEAGAK
LYDGYCSQCHGIHAVSGGVLPDLRKLTPEKHQMFLGILFGGRVPDGMPSF
ADAFTPEQVDQIHQYLIKRAHDLHQEGDTWKQFS
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 chain1yiq Chain A Residue 901 [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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PDB1yiq Molecular cloning and structural analysis of quinohemoprotein alcohol dehydrogenase ADH-IIG from Pseudomonas putida HK5
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y605 C606 Q608 C609 H610 L623 L626 K630 F634 I637 L638 R642 D645 G646 M647 P648 F650
Binding residue
(residue number reindexed from 1)		Y605 C606 Q608 C609 H610 L623 L626 K630 F634 I637 L638 R642 D645 G646 M647 P648 F650
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E178 N255 D300
Catalytic site (residue number reindexed from 1) E178 N255 D300
Enzyme Commision number 1.1.9.1: alcohol dehydrogenase (azurin).
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050039 lactaldehyde reductase (NADPH) activity
GO:0070968 pyrroloquinoline quinone binding
Biological Process
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1yiq, PDBe:1yiq, PDBj:1yiq
PDBsum1yiq
PubMed16061256
UniProtQ4W6G0|QGDA_PSEPU Quinohemoprotein alcohol dehydrogenase ADH-IIG (Gene Name=qgdA)

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