FMO DATABASE

FMODB ID: ML3LZ

Calculation Name: 1QNU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose | alpha-d-glucopyranose | methyl-carbamic acid ethyl ester | ethyl-carbamic acid methyl ester

Ligand 3-letter code: GAL | GLC | EMB | MEC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QNU

Chain ID: A

ChEMBL ID:

UniProt ID: P69179

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-413175.281545
FMO2-HF: Nuclear repulsion	385851.529416
FMO2-HF: Total energy	-27323.752128
FMO2-MP2: Total energy	-27402.342212

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:101:THR)

Summations of interaction energy for fragment #1(A:101:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-94.422	-97.856	31.552	-14.82	-13.297	-0.147

Interaction energy analysis for fragmet #1(A:101:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.863

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	103	ASP	-1	-0.826	-0.921	2.672	-51.090	-48.693	0.581	-1.261	-1.717	-0.013
53	A	153	LYS	1	0.872	0.925	2.687	64.848	66.135	0.384	-0.401	-1.270	-0.001
54	A	154	THR	0	-0.017	-0.051	2.164	-4.214	-3.836	3.359	-1.773	-1.964	-0.006
55	A	155	ASN	0	0.034	0.007	3.051	-1.754	-2.652	0.350	1.825	-1.277	-0.008
56	A	156	ALA	0	-0.016	0.012	4.309	3.684	3.725	0.001	-0.021	-0.020	0.000
64	A	165	GLU	-1	-0.830	-0.871	1.547	-125.406	-132.045	26.877	-13.189	-7.049	-0.119
4	A	104	CYS	0	-0.131	-0.026	5.447	4.696	4.696	0.000	0.000	0.000	0.000
5	A	105	VAL	0	0.036	0.006	6.707	2.974	2.974	0.000	0.000	0.000	0.000
6	A	106	THR	0	-0.005	0.004	9.645	-2.248	-2.248	0.000	0.000	0.000	0.000
7	A	107	GLY	0	0.001	0.003	12.186	1.305	1.305	0.000	0.000	0.000	0.000
8	A	108	LYS	1	0.879	0.951	15.585	14.106	14.106	0.000	0.000	0.000	0.000
9	A	109	VAL	0	0.013	0.006	15.770	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	110	GLU	-1	-0.897	-0.923	17.925	-13.323	-13.323	0.000	0.000	0.000	0.000
11	A	111	TYR	0	-0.063	-0.071	19.264	0.815	0.815	0.000	0.000	0.000	0.000
12	A	112	THR	0	-0.025	-0.022	17.423	-0.835	-0.835	0.000	0.000	0.000	0.000
13	A	113	LYS	1	0.866	0.922	18.779	13.709	13.709	0.000	0.000	0.000	0.000
14	A	114	TYR	0	-0.041	-0.035	19.150	-0.877	-0.877	0.000	0.000	0.000	0.000
15	A	115	ASN	0	-0.069	-0.043	17.560	1.075	1.075	0.000	0.000	0.000	0.000
16	A	116	ASP	-1	-0.900	-0.958	21.380	-10.872	-10.872	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.816	-0.876	18.864	-14.444	-14.444	0.000	0.000	0.000	0.000
18	A	118	ASP	-1	-0.856	-0.897	20.292	-12.942	-12.942	0.000	0.000	0.000	0.000
19	A	119	THR	0	-0.122	-0.075	15.597	-1.012	-1.012	0.000	0.000	0.000	0.000
20	A	120	PHE	0	-0.010	-0.020	15.340	0.675	0.675	0.000	0.000	0.000	0.000
21	A	121	THR	0	0.029	0.017	14.456	-1.421	-1.421	0.000	0.000	0.000	0.000
22	A	122	VAL	0	-0.044	-0.026	12.671	0.595	0.595	0.000	0.000	0.000	0.000
23	A	123	LYS	1	0.843	0.930	14.491	14.197	14.197	0.000	0.000	0.000	0.000
24	A	124	VAL	0	0.015	-0.006	12.734	0.305	0.305	0.000	0.000	0.000	0.000
25	A	125	GLY	0	0.033	0.023	13.961	-0.782	-0.782	0.000	0.000	0.000	0.000
26	A	126	ASP	-1	-0.847	-0.923	14.387	-17.799	-17.799	0.000	0.000	0.000	0.000
27	A	127	LYS	1	0.809	0.904	10.959	20.515	20.515	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.849	-0.905	14.028	-14.872	-14.872	0.000	0.000	0.000	0.000
29	A	129	LEU	0	-0.024	-0.013	8.519	-0.606	-0.606	0.000	0.000	0.000	0.000
30	A	130	PHE	0	0.005	-0.001	11.245	0.802	0.802	0.000	0.000	0.000	0.000
31	A	131	THR	0	-0.017	-0.029	9.690	-1.724	-1.724	0.000	0.000	0.000	0.000
32	A	132	ASN	0	0.093	0.029	11.674	0.222	0.222	0.000	0.000	0.000	0.000
33	A	133	ARG	1	0.885	0.950	7.969	28.397	28.397	0.000	0.000	0.000	0.000
34	A	134	TRP	0	0.105	0.049	13.870	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	135	ASN	0	-0.011	-0.010	15.045	0.921	0.921	0.000	0.000	0.000	0.000
36	A	136	LEU	0	-0.024	-0.017	10.333	0.023	0.023	0.000	0.000	0.000	0.000
37	A	137	GLN	0	0.010	0.026	14.949	0.447	0.447	0.000	0.000	0.000	0.000
38	A	138	SER	0	0.040	0.019	17.897	0.070	0.070	0.000	0.000	0.000	0.000
39	A	139	LEU	0	-0.002	0.017	15.409	0.298	0.298	0.000	0.000	0.000	0.000
40	A	140	LEU	0	0.018	0.002	12.633	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	141	LEU	0	0.040	0.029	16.733	0.400	0.400	0.000	0.000	0.000	0.000
42	A	142	SER	0	-0.012	-0.026	20.122	0.743	0.743	0.000	0.000	0.000	0.000
43	A	143	ALA	0	-0.009	0.004	17.168	0.409	0.409	0.000	0.000	0.000	0.000
44	A	144	GLN	0	0.008	0.023	19.107	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	145	ILE	0	-0.037	-0.018	21.056	0.501	0.501	0.000	0.000	0.000	0.000
46	A	146	THR	0	-0.045	-0.043	22.011	0.299	0.299	0.000	0.000	0.000	0.000
47	A	147	GLY	0	0.006	0.025	22.210	0.104	0.104	0.000	0.000	0.000	0.000
48	A	148	MET	0	-0.041	-0.019	17.661	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	149	THR	0	-0.067	-0.040	15.538	0.281	0.281	0.000	0.000	0.000	0.000
50	A	150	VAL	0	0.012	0.002	12.308	-0.792	-0.792	0.000	0.000	0.000	0.000
51	A	151	THR	0	-0.012	-0.021	7.703	1.021	1.021	0.000	0.000	0.000	0.000
52	A	152	ILE	0	0.000	0.010	6.846	-2.504	-2.504	0.000	0.000	0.000	0.000
57	A	158	HIS	0	0.000	-0.021	8.353	0.785	0.785	0.000	0.000	0.000	0.000
58	A	159	ASN	0	0.072	0.024	12.027	-1.128	-1.128	0.000	0.000	0.000	0.000
59	A	160	GLY	0	0.039	0.028	14.439	0.409	0.409	0.000	0.000	0.000	0.000
60	A	161	GLY	0	-0.012	0.016	10.139	0.031	0.031	0.000	0.000	0.000	0.000
61	A	162	GLY	0	0.044	0.026	8.968	0.230	0.230	0.000	0.000	0.000	0.000
62	A	163	PHE	0	-0.021	-0.005	5.569	-4.034	-4.034	0.000	0.000	0.000	0.000
63	A	164	SER	0	-0.033	-0.021	5.413	2.942	2.942	0.000	0.000	0.000	0.000
65	A	166	VAL	0	0.013	-0.001	5.700	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	167	ILE	0	-0.049	-0.011	7.312	0.477	0.477	0.000	0.000	0.000	0.000
67	A	168	PHE	0	0.030	-0.004	10.147	0.783	0.783	0.000	0.000	0.000	0.000
68	A	169	ARG	0	0.107	0.072	11.167	7.095	7.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:THR)