Structure of PDB 7mgo Chain B Binding Site BS01

Receptor Information
>7mgo Chain B (length=518) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGGG
AAGRFGSAYLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELML
ARTFSGQYWFPDMTVVGIKEVVDLFRAGRNGPHGIMNFQSKEQLNLEYIL
NCPAKVIDNHTVEAAGKVFKAKNLILAVGAGPGTLDVPGVNAKGVFDHAT
LVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRTVMLVRTEPLKLIKD
NETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGEMRIE
TDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAVGDL
IGGPMEMFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLGMGE
EEARAAGHEIVTIKMPPDTENGLNVALPASDRTMLYAFGKGTAHMSGFQK
IVIDAKTRKVLGAHHVGYGAKDAFQYLNVLIKQGLTVDELGDMDELHLNP
THFIQLSRLRAGSKNLVS
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain7mgo Chain B 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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PDB7mgo The unique Phe-His dyad of 2-ketopropyl coenzyme M oxidoreductase/carboxylase selectively promotes carboxylation and S-C bond cleavage.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G52 A54 D73 R74 W75 G80 S81 A86 C87 H90 A158 V182 H202 T225 G352 D353 M359 E360 M361 A364
Binding residue
(residue number reindexed from 1)		G50 A52 D71 R72 W73 G78 S79 A84 C85 H88 A154 V178 H198 T221 G348 D349 M355 E356 M357 A360
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.5: 2-oxopropyl-CoM reductase (carboxylating).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0050628 2-oxopropyl-CoM reductase (carboxylating) activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0042208 propylene catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mgo, PDBe:7mgo, PDBj:7mgo
PDBsum7mgo
PubMed34265301
UniProtQ56839|XECC_XANP2 2-oxopropyl-CoM reductase, carboxylating (Gene Name=xecC)

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