Structure of PDB 6oc6 Chain A Binding Site BS01

Receptor Information
>6oc6 Chain A (length=579) Species: 272630 (Methylorubrum extorquens AM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NESVLKGVANPAEQVLQTVDYANTRYSKLDQINASNVKNLQVAWTFSTGV
LRGHEGSPLVVGNIMYVHTPFPNIVYALDLDQGAKIVWKYEPKQDPSVIP
VMCCDTVNRGLAYADGAILLHQADTTLVSLDAKSGKVNWSVKNGDPSKGE
TNTATVLPVKDKVIVGISGGEFGVQCHVTAYDLKSGKKVWRGYSIGPDDQ
LIVDPEKTTSLGKPIGKDSSLKTWEGDQWKTGGGCTWGWFSYDPKLDLMY
YGSGNPSTWNPKQRPGDNKWSMTIWARNPDTGMAKWVYQMTPHDEWDFDG
INEMILTDQKFDGKDRPLLTHFDRNGFGYTLDRATGEVLVAEKFDPVVNW
ATKVDLDKGSKTYGRPLVVSKYSTEQNGEDVNSKGICPAALGTKDQQPAA
FSPKTGLFYVPTNHVCMDYEPFRVTYTPGQPYVGATLSMYPAPGSHGGMG
NFIAWDNLQGKIKWSNPEQFSAWGGALATAGDVVFYGTLEGFLKAVDSKT
GKELYKFKTPSGIIGNVMTYEHKGKQHVAVLSGVGGWAGIGLAAGLTDPN
AGLGAVGGYAALSSYTNLGGQLTVFSLPN
Ligand information
Ligand IDPQQ
InChIInChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
ACDLabs 10.04O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
FormulaC14 H6 N2 O8
NamePYRROLOQUINOLINE QUINONE
ChEMBLCHEMBL1235421
DrugBankDB03205
ZINCZINC000001532545
PDB chain6oc6 Chain A Residue 702 [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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PDB6oc6 Lanthanide-dependent alcohol dehydrogenases require an essential aspartate residue for metal coordination and enzymatic function.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		E76 C124 C125 R130 T174 S189 G190 G191 E192 W258 D320 R345 D416 W494 G557 W558
Binding residue
(residue number reindexed from 1)		E55 C103 C104 R109 T153 S168 G169 G170 E171 W237 D299 R324 D395 W473 G536 W537
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E192 N276 D318
Catalytic site (residue number reindexed from 1) E171 N255 D297
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6oc6, PDBe:6oc6, PDBj:6oc6
PDBsum6oc6
PubMed32366463
UniProtC5B120|XOXF1_METEA Lanthanide-dependent methanol dehydrogenase (Gene Name=xoxF1)

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