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Receptor Information

>3hl0 Chain A (length=351) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MQPFVYMAAPARIVFSAGSSADVAEEIRRLGLSRALVLSTPQQKGDAEAL
ASRLGRLAAGVFSEAAMHTPVEVTKTAVEAYRAAGADCVVSLGGGSTTGL
GKAIALRTDAAQIVIPTTYAGSEVTPILGQTENGVKTTMRGPEILPEVVI
YDAELTLGLPVAISMTSGLNAMAHAAEALYARDRNPIASMMAVEGLRAMI
EALPVVRQAPHDIGARETALYGAWLCGTVLGAVGMSLHHKLCHTLGGSLD
LPHAETHAVLLPHTIAYVEEAAPNLLAPLAALVGGRAGAGLFDFAARLGA
PSSLAALGVGADDLDPMAELATANPYWCPRPIEKTAIRDLLQRAFEGARP
A

Ligand ID

NAD

InChI

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

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

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

3hl0 Chain A Residue 402 [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	3hl0 Crystal structure of Maleylacetate reductase from Agrobacterium tumefaciens
Resolution	1.6 Å
Binding residue (original residue number in PDB)	T40 Q42 Q43 G94 G95 S96 T117 T118 A120 S122 T125 I127 L159 L230 H253
Binding residue (residue number reindexed from 1)	T40 Q42 Q43 G94 G95 S96 T117 T118 A120 S122 T125 I127 L159 L230 H253
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0000166	nucleotide binding
GO:0004022	alcohol dehydrogenase (NAD+) activity
GO:0016491	oxidoreductase activity
GO:0018506	maleylacetate reductase activity
GO:0046872	metal ion binding

PDB	RCSB:3hl0, PDBe:3hl0, PDBj:3hl0
PDBsum	3hl0
PubMed
UniProt	A9CHP3

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Structure of PDB 3hl0 Chain A Binding Site BS01