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Receptor Information

>3q6j Chain B (length=522) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KVWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGG
GAAGRFGSAYLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELM
LARTFSGQYWFPDMTEKVVGIKEVVDLFRAGRNGPHGIMNFQSKEQLNLE
YILNCPAKVIDNHTVEAAGKVFKAKNLILAVGAGPGTLDVPGVNAKGVFD
HATLVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRTVMLVRTEPLKL
IKDNETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGEM
RIETDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAV
GDLIGGPMEMFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLG
MGEEEARAAGHEIVTIKMPPDTENGLNVALPASDRTMLYAFGKGTAHMSG
FQKIVIDAKTRKVLGAHHVGYGAKDAFQYLNVLIKQGLTVDELGDMDELF
LNPTHFIQLSRLRAGSKNLVSL

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

3q6j Chain B Residue 1526 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3q6j Structural basis for carbon dioxide binding by 2-ketopropyl coenzyme M oxidoreductase/carboxylase.
Resolution	1.92 Å
Binding residue (original residue number in PDB)	G222 S223 K224 T225 E228 R245 T246 K250 L312 G313 M359 E360 F390
Binding residue (residue number reindexed from 1)	G221 S222 K223 T224 E227 R244 T245 K249 L311 G312 M358 E359 F389
Annotation score	4

Catalytic site (original residue number in PDB)	A53 L78 C82 C87 H90 F112 P113 H137 K224 E228 R365 F501 N503 I508
Catalytic site (residue number reindexed from 1)	A52 L77 C81 C86 H89 F111 P112 H136 K223 E227 R364 F500 N502 I507
Enzyme Commision number	1.8.1.5: 2-oxopropyl-CoM reductase (carboxylating).

	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

PDB	RCSB:3q6j, PDBe:3q6j, PDBj:3q6j
PDBsum	3q6j
PubMed	21192936
UniProt	Q56839\|XECC_XANP2 2-oxopropyl-CoM reductase, carboxylating (Gene Name=xecC)

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Structure of PDB 3q6j Chain B Binding Site BS02