FMO DATABASE

FMODB ID: N63KQ

Calculation Name: 7MFG-D-Other547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose

Ligand 3-letter code: NAG | BMA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7MFG

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1268799.780504
FMO2-HF: Nuclear repulsion	1203871.603063
FMO2-HF: Total energy	-64928.177441
FMO2-MP2: Total energy	-65113.321558

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(D:10:ILE)

Summations of interaction energy for fragment #1(D:10:ILE)

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.
-103.09	-96.637	4.771	-3.19	-8.035	-0.014

Interaction energy analysis for fragmet #1(D:10:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.880

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

Sort

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	D	12	GLY	0	0.014	0.010	3.817	9.461	10.943	-0.009	-0.574	-0.900	0.000
4	D	13	GLY	0	-0.005	0.006	4.065	-9.228	-9.033	0.001	-0.103	-0.093	0.000
106	D	115	VAL	0	0.000	0.004	3.173	-1.237	-0.329	0.121	-0.198	-0.830	-0.001
107	D	116	LYS	1	0.894	0.968	2.391	37.758	38.896	1.072	-0.477	-1.732	0.005
108	D	117	ASN	0	0.014	-0.001	4.238	1.166	1.227	-0.001	-0.008	-0.052	0.000
110	D	119	TYR	0	-0.056	-0.045	2.627	-4.027	-2.370	1.305	-0.751	-2.211	-0.010
111	D	120	GLU	-1	-0.852	-0.944	4.585	-27.889	-27.830	-0.001	-0.014	-0.045	0.000
126	D	135	ASN	0	-0.018	-0.005	4.103	-4.046	-3.890	-0.001	-0.019	-0.136	0.000
127	D	136	GLY	0	-0.009	-0.019	2.214	-15.563	-14.474	2.278	-1.750	-1.618	-0.006
128	D	137	CYS	0	-0.067	-0.028	3.247	4.297	4.005	0.006	0.704	-0.418	-0.002
5	D	14	TRP	0	-0.035	-0.039	5.224	2.624	2.624	0.000	0.000	0.000	0.000
6	D	15	THR	0	0.013	-0.003	8.841	1.569	1.569	0.000	0.000	0.000	0.000
7	D	16	GLY	0	0.014	0.011	12.397	1.354	1.354	0.000	0.000	0.000	0.000
8	D	17	MET	0	-0.065	-0.005	8.381	0.442	0.442	0.000	0.000	0.000	0.000
9	D	18	VAL	0	0.035	0.015	12.716	0.130	0.130	0.000	0.000	0.000	0.000
10	D	19	ASP	-1	-0.920	-0.971	14.678	-16.894	-16.894	0.000	0.000	0.000	0.000
11	D	20	GLY	0	-0.016	-0.023	13.029	0.481	0.481	0.000	0.000	0.000	0.000
12	D	21	TRP	0	-0.031	-0.012	10.036	-0.301	-0.301	0.000	0.000	0.000	0.000
13	D	22	TYR	0	-0.007	-0.026	6.930	-2.572	-2.572	0.000	0.000	0.000	0.000
14	D	23	GLY	0	0.015	0.000	7.306	3.510	3.510	0.000	0.000	0.000	0.000
15	D	24	TYR	0	-0.018	-0.012	7.191	-4.645	-4.645	0.000	0.000	0.000	0.000
16	D	25	HIS	0	0.020	0.003	8.576	1.227	1.227	0.000	0.000	0.000	0.000
17	D	26	HIS	0	0.024	0.016	10.270	-0.708	-0.708	0.000	0.000	0.000	0.000
18	D	27	GLN	0	0.011	0.010	11.361	1.530	1.530	0.000	0.000	0.000	0.000
19	D	28	ASN	0	-0.006	-0.004	15.230	1.228	1.228	0.000	0.000	0.000	0.000
20	D	29	GLU	-1	-0.873	-0.944	18.264	-14.207	-14.207	0.000	0.000	0.000	0.000
21	D	30	GLN	0	-0.092	-0.036	18.498	0.953	0.953	0.000	0.000	0.000	0.000
22	D	31	GLY	0	0.042	0.017	20.233	0.492	0.492	0.000	0.000	0.000	0.000
23	D	32	SER	0	-0.093	-0.048	14.806	-0.956	-0.956	0.000	0.000	0.000	0.000
24	D	33	GLY	0	0.037	0.006	14.965	0.963	0.963	0.000	0.000	0.000	0.000
25	D	34	TYR	0	-0.033	-0.016	9.326	-0.029	-0.029	0.000	0.000	0.000	0.000
26	D	35	ALA	0	-0.005	-0.001	12.153	1.985	1.985	0.000	0.000	0.000	0.000
27	D	36	ALA	0	0.066	0.055	11.779	-2.294	-2.294	0.000	0.000	0.000	0.000
28	D	37	ASP	-1	-0.812	-0.900	11.017	-19.991	-19.991	0.000	0.000	0.000	0.000
29	D	38	GLN	0	0.036	0.011	12.786	0.424	0.424	0.000	0.000	0.000	0.000
30	D	39	LYS	1	0.921	0.974	15.459	17.825	17.825	0.000	0.000	0.000	0.000
31	D	40	SER	0	-0.015	-0.035	11.135	0.735	0.735	0.000	0.000	0.000	0.000
32	D	41	THR	0	0.005	0.002	12.739	-0.633	-0.633	0.000	0.000	0.000	0.000
33	D	42	GLN	0	0.008	0.011	13.768	0.523	0.523	0.000	0.000	0.000	0.000
34	D	43	ASN	0	-0.006	-0.013	15.404	1.271	1.271	0.000	0.000	0.000	0.000
35	D	44	ALA	0	0.034	0.025	12.875	0.590	0.590	0.000	0.000	0.000	0.000
36	D	45	ILE	0	0.017	0.004	14.990	0.680	0.680	0.000	0.000	0.000	0.000
37	D	46	ASN	0	-0.001	0.006	17.758	1.125	1.125	0.000	0.000	0.000	0.000
38	D	47	CYS	0	-0.040	-0.002	16.719	0.836	0.836	0.000	0.000	0.000	0.000
39	D	48	ILE	0	0.014	0.001	15.148	0.533	0.533	0.000	0.000	0.000	0.000
40	D	49	THR	0	-0.032	-0.030	18.995	0.697	0.697	0.000	0.000	0.000	0.000
41	D	50	ASN	0	-0.019	-0.014	22.432	0.869	0.869	0.000	0.000	0.000	0.000
42	D	51	LYS	1	0.865	0.955	17.629	15.175	15.175	0.000	0.000	0.000	0.000
43	D	52	VAL	0	0.026	0.015	22.715	0.422	0.422	0.000	0.000	0.000	0.000
44	D	53	ASN	0	0.020	0.004	24.284	0.409	0.409	0.000	0.000	0.000	0.000
45	D	54	SER	0	-0.051	-0.035	25.535	0.377	0.377	0.000	0.000	0.000	0.000
46	D	55	VAL	0	-0.024	-0.019	25.093	0.275	0.275	0.000	0.000	0.000	0.000
47	D	56	ILE	0	-0.010	-0.010	28.055	0.315	0.315	0.000	0.000	0.000	0.000
48	D	57	GLU	-1	-0.937	-0.971	30.688	-8.592	-8.592	0.000	0.000	0.000	0.000
49	D	58	LYS	1	0.870	0.947	27.717	10.420	10.420	0.000	0.000	0.000	0.000
50	D	59	MET	0	-0.033	0.004	31.260	0.210	0.210	0.000	0.000	0.000	0.000
51	D	60	ASN	0	-0.007	0.004	33.981	-0.011	-0.011	0.000	0.000	0.000	0.000
52	D	61	THR	0	0.047	0.003	37.531	0.063	0.063	0.000	0.000	0.000	0.000
53	D	62	GLN	0	-0.069	-0.025	39.369	0.191	0.191	0.000	0.000	0.000	0.000
54	D	63	PHE	0	0.029	0.010	40.673	0.112	0.112	0.000	0.000	0.000	0.000
55	D	64	THR	0	-0.030	-0.019	45.339	0.048	0.048	0.000	0.000	0.000	0.000
56	D	65	ALA	0	0.031	0.016	45.292	0.052	0.052	0.000	0.000	0.000	0.000
57	D	66	VAL	0	-0.023	0.008	47.397	0.005	0.005	0.000	0.000	0.000	0.000
58	D	67	GLY	0	0.079	0.042	50.811	0.033	0.033	0.000	0.000	0.000	0.000
59	D	68	LYS	1	0.855	0.909	52.239	5.955	5.955	0.000	0.000	0.000	0.000
60	D	69	GLU	-1	-0.932	-0.949	55.775	-5.221	-5.221	0.000	0.000	0.000	0.000
61	D	70	PHE	0	0.028	0.001	55.822	0.046	0.046	0.000	0.000	0.000	0.000
62	D	71	ASN	0	0.026	0.024	61.045	0.058	0.058	0.000	0.000	0.000	0.000
63	D	72	LYS	1	0.972	0.970	63.642	4.519	4.519	0.000	0.000	0.000	0.000
64	D	73	LEU	0	-0.023	-0.011	65.242	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	74	GLU	-1	-0.913	-0.960	62.116	-4.921	-4.921	0.000	0.000	0.000	0.000
66	D	75	ARG	1	0.926	0.955	59.178	5.094	5.094	0.000	0.000	0.000	0.000
67	D	76	ARG	1	0.943	0.964	58.872	4.784	4.784	0.000	0.000	0.000	0.000
68	D	77	MET	0	0.025	0.022	58.072	-0.097	-0.097	0.000	0.000	0.000	0.000
69	D	78	GLU	-1	-0.780	-0.866	55.827	-5.585	-5.585	0.000	0.000	0.000	0.000
70	D	79	ASN	0	-0.014	-0.026	54.484	-0.123	-0.123	0.000	0.000	0.000	0.000
71	D	80	LEU	0	-0.055	-0.016	53.206	-0.104	-0.104	0.000	0.000	0.000	0.000
72	D	81	ASN	0	-0.033	-0.033	51.587	-0.039	-0.039	0.000	0.000	0.000	0.000
73	D	82	LYS	1	0.896	0.950	50.049	5.767	5.767	0.000	0.000	0.000	0.000
74	D	83	LYS	1	0.977	0.993	48.709	5.870	5.870	0.000	0.000	0.000	0.000
75	D	84	VAL	0	-0.060	-0.020	47.446	-0.109	-0.109	0.000	0.000	0.000	0.000
76	D	85	ASP	-1	-0.859	-0.925	46.317	-6.399	-6.399	0.000	0.000	0.000	0.000
77	D	86	ASP	-1	-0.886	-0.955	44.495	-6.740	-6.740	0.000	0.000	0.000	0.000
78	D	87	GLY	0	0.001	0.002	42.889	-0.179	-0.179	0.000	0.000	0.000	0.000
79	D	88	PHE	0	-0.033	-0.034	41.922	-0.131	-0.131	0.000	0.000	0.000	0.000
80	D	89	LEU	0	-0.002	0.008	40.073	-0.215	-0.215	0.000	0.000	0.000	0.000
81	D	90	ASP	-1	-0.887	-0.925	38.325	-7.729	-7.729	0.000	0.000	0.000	0.000
82	D	91	ILE	0	-0.057	-0.027	36.915	-0.254	-0.254	0.000	0.000	0.000	0.000
83	D	92	TRP	0	0.011	-0.006	35.418	-0.311	-0.311	0.000	0.000	0.000	0.000
84	D	93	THR	0	-0.024	-0.012	33.599	-0.285	-0.285	0.000	0.000	0.000	0.000
85	D	94	TYR	0	0.016	0.009	31.619	-0.390	-0.390	0.000	0.000	0.000	0.000
86	D	95	ASN	0	-0.047	-0.039	31.151	-0.122	-0.122	0.000	0.000	0.000	0.000
87	D	96	ALA	0	0.004	0.008	30.239	-0.300	-0.300	0.000	0.000	0.000	0.000
88	D	97	GLU	-1	-0.935	-0.970	27.804	-10.169	-10.169	0.000	0.000	0.000	0.000
89	D	98	LEU	0	-0.033	-0.013	26.340	-0.466	-0.466	0.000	0.000	0.000	0.000
90	D	99	LEU	0	-0.036	-0.017	25.432	-0.387	-0.387	0.000	0.000	0.000	0.000
91	D	100	VAL	0	0.002	-0.005	23.526	-0.484	-0.484	0.000	0.000	0.000	0.000
92	D	101	LEU	0	0.030	0.011	21.838	-0.638	-0.638	0.000	0.000	0.000	0.000
93	D	102	LEU	0	0.012	0.021	20.472	-0.685	-0.685	0.000	0.000	0.000	0.000
94	D	103	GLU	-1	-0.861	-0.951	19.908	-13.748	-13.748	0.000	0.000	0.000	0.000
95	D	104	ASN	0	-0.074	-0.025	17.979	-0.345	-0.345	0.000	0.000	0.000	0.000
96	D	105	GLU	-1	-0.903	-0.946	15.942	-15.922	-15.922	0.000	0.000	0.000	0.000
97	D	106	ARG	1	0.969	0.975	14.788	13.235	13.235	0.000	0.000	0.000	0.000
98	D	107	THR	0	-0.069	-0.058	14.190	-0.336	-0.336	0.000	0.000	0.000	0.000
99	D	108	LEU	0	-0.046	-0.008	11.106	-1.118	-1.118	0.000	0.000	0.000	0.000
100	D	109	ASP	-1	-0.803	-0.900	9.883	-21.341	-21.341	0.000	0.000	0.000	0.000
101	D	110	PHE	0	-0.037	-0.013	10.207	-0.811	-0.811	0.000	0.000	0.000	0.000
102	D	111	HIS	0	0.001	0.026	8.137	-1.517	-1.517	0.000	0.000	0.000	0.000
103	D	112	ASP	-1	-0.874	-0.929	5.613	-34.217	-34.217	0.000	0.000	0.000	0.000
104	D	113	SER	0	-0.043	-0.026	5.842	-2.318	-2.318	0.000	0.000	0.000	0.000
105	D	114	ASN	0	-0.067	-0.048	7.746	0.423	0.423	0.000	0.000	0.000	0.000
109	D	118	LEU	0	-0.022	-0.004	6.581	1.203	1.203	0.000	0.000	0.000	0.000
112	D	121	LYS	1	0.921	0.960	7.416	20.614	20.614	0.000	0.000	0.000	0.000
113	D	122	VAL	0	-0.014	-0.011	7.145	1.754	1.754	0.000	0.000	0.000	0.000
114	D	123	LYS	1	0.871	0.942	7.781	29.186	29.186	0.000	0.000	0.000	0.000
115	D	124	SER	0	-0.052	-0.017	9.476	1.888	1.888	0.000	0.000	0.000	0.000
116	D	125	GLN	0	-0.095	-0.051	12.276	2.174	2.174	0.000	0.000	0.000	0.000
117	D	126	LEU	0	-0.025	-0.012	10.447	1.124	1.124	0.000	0.000	0.000	0.000
118	D	127	LYS	1	0.904	0.962	12.464	15.315	15.315	0.000	0.000	0.000	0.000
119	D	128	ASN	0	0.034	-0.010	14.912	-0.582	-0.582	0.000	0.000	0.000	0.000
120	D	129	ASN	0	0.056	0.044	16.314	0.128	0.128	0.000	0.000	0.000	0.000
121	D	130	ALA	0	-0.026	-0.007	13.151	0.048	0.048	0.000	0.000	0.000	0.000
122	D	131	LYS	1	0.969	0.996	13.770	18.914	18.914	0.000	0.000	0.000	0.000
123	D	132	GLU	-1	-0.793	-0.878	7.269	-32.531	-32.531	0.000	0.000	0.000	0.000
124	D	133	ILE	0	-0.033	-0.025	8.099	2.010	2.010	0.000	0.000	0.000	0.000
125	D	134	GLY	0	0.005	0.017	7.438	-0.581	-0.581	0.000	0.000	0.000	0.000
129	D	138	PHE	0	-0.005	-0.021	6.328	1.864	1.864	0.000	0.000	0.000	0.000
130	D	139	GLU	-1	-0.895	-0.935	9.949	-23.567	-23.567	0.000	0.000	0.000	0.000
131	D	140	PHE	0	-0.047	-0.043	12.293	0.756	0.756	0.000	0.000	0.000	0.000
132	D	141	TYR	0	0.026	0.025	16.232	-0.124	-0.124	0.000	0.000	0.000	0.000
133	D	142	HIS	0	0.066	0.040	17.551	0.629	0.629	0.000	0.000	0.000	0.000
134	D	143	LYS	1	0.940	0.962	19.745	14.007	14.007	0.000	0.000	0.000	0.000
135	D	144	CYS	0	0.050	0.041	19.001	-0.035	-0.035	0.000	0.000	0.000	0.000
136	D	145	ASN	0	0.036	0.021	20.758	-0.210	-0.210	0.000	0.000	0.000	0.000
137	D	146	ASN	0	0.031	0.007	20.078	-1.123	-1.123	0.000	0.000	0.000	0.000
138	D	147	GLU	-1	-0.920	-0.949	20.310	-13.296	-13.296	0.000	0.000	0.000	0.000
139	D	149	MET	0	-0.008	-0.010	15.752	-1.210	-1.210	0.000	0.000	0.000	0.000
140	D	150	GLU	-1	-0.985	-1.007	15.968	-15.872	-15.872	0.000	0.000	0.000	0.000
141	D	151	SER	0	-0.024	-0.032	17.388	-0.154	-0.154	0.000	0.000	0.000	0.000
142	D	152	VAL	0	-0.039	-0.008	12.047	-0.273	-0.273	0.000	0.000	0.000	0.000
143	D	153	LYS	1	0.864	0.960	12.651	18.053	18.053	0.000	0.000	0.000	0.000
144	D	154	ASN	0	-0.028	-0.015	14.018	-0.008	-0.008	0.000	0.000	0.000	0.000
145	D	155	GLY	0	-0.028	-0.016	15.736	-0.570	-0.570	0.000	0.000	0.000	0.000
146	D	156	THR	0	-0.047	-0.016	17.941	0.711	0.711	0.000	0.000	0.000	0.000
147	D	157	TYR	0	0.052	0.016	17.309	-0.312	-0.312	0.000	0.000	0.000	0.000
148	D	158	ASP	-1	-0.830	-0.913	19.423	-11.396	-11.396	0.000	0.000	0.000	0.000
149	D	159	TYR	0	0.000	-0.001	19.142	0.188	0.188	0.000	0.000	0.000	0.000
150	D	160	PRO	0	-0.013	-0.009	21.098	0.087	0.087	0.000	0.000	0.000	0.000
151	D	161	LYS	1	0.839	0.932	24.568	11.975	11.975	0.000	0.000	0.000	0.000
152	D	162	TYR	0	-0.060	-0.044	21.346	0.127	0.127	0.000	0.000	0.000	0.000
153	D	163	SER	0	0.007	0.005	22.838	-0.493	-0.493	0.000	0.000	0.000	0.000
154	D	164	GLU	-1	-0.957	-0.993	23.422	-12.523	-12.523	0.000	0.000	0.000	0.000
155	D	165	GLU	-1	-0.944	-0.962	22.869	-12.777	-12.777	0.000	0.000	0.000	0.000
156	D	166	SER	-1	-1.002	-0.988	23.063	-11.753	-11.753	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:10:ILE)