FMO DATABASE

FMODB ID: J2YJ9

Calculation Name: 1LTT-C-Xray540

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose | beta-d-galactopyranose

Ligand 3-letter code: BGC | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LTT

Chain ID: C

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-157297.144809
FMO2-HF: Nuclear repulsion	139858.726025
FMO2-HF: Total energy	-17438.418784
FMO2-MP2: Total energy	-17488.90932

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(C:196:GLY)

Summations of interaction energy for fragment #1(C:196:GLY)

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.
-1.328	1.275	-0.021	-1.27	-1.312	0.001

Interaction energy analysis for fragmet #1(C:196:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.007

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	C	197	ASP	-1	-0.890	-0.792	4.455	-3.645	-3.290	0.000	-0.126	-0.229	0.000
4	C	198	THR	0	0.059	-0.055	3.794	-1.353	0.686	-0.017	-1.096	-0.927	0.001
5	C	198	THR	0	-0.066	0.058	5.607	0.259	0.259	0.000	0.000	0.000	0.000
6	C	199	CYS	0	0.170	-0.109	4.510	1.022	1.112	-0.002	-0.009	-0.080	0.000
7	C	199	CYS	0	-0.128	0.101	4.534	0.230	0.271	-0.001	-0.009	-0.030	0.000
8	C	200	ASN	0	0.064	-0.109	5.305	1.251	1.251	0.000	0.000	0.000	0.000
9	C	200	ASN	0	-0.093	0.067	3.862	0.032	0.110	-0.001	-0.030	-0.046	0.000
10	C	201	GLU	0	0.035	-0.099	7.074	0.732	0.732	0.000	0.000	0.000	0.000
11	C	201	GLU	-1	-0.925	-0.808	7.737	-1.686	-1.686	0.000	0.000	0.000	0.000
12	C	202	GLU	0	0.134	-0.114	8.838	0.435	0.435	0.000	0.000	0.000	0.000
13	C	202	GLU	-1	-0.934	-0.804	9.485	-0.896	-0.896	0.000	0.000	0.000	0.000
14	C	203	THR	0	0.025	-0.104	9.948	0.335	0.335	0.000	0.000	0.000	0.000
15	C	203	THR	0	-0.063	0.071	9.722	0.061	0.061	0.000	0.000	0.000	0.000
16	C	204	GLN	0	0.125	-0.049	11.411	0.275	0.275	0.000	0.000	0.000	0.000
17	C	204	GLN	0	-0.095	0.103	12.051	-0.047	-0.047	0.000	0.000	0.000	0.000
18	C	205	ASN	0	0.090	-0.081	13.044	0.197	0.197	0.000	0.000	0.000	0.000
19	C	205	ASN	0	-0.122	0.065	13.808	0.074	0.074	0.000	0.000	0.000	0.000
20	C	206	LEU	0	0.056	-0.128	14.468	0.136	0.136	0.000	0.000	0.000	0.000
21	C	206	LEU	0	-0.058	0.131	13.868	0.024	0.024	0.000	0.000	0.000	0.000
22	C	207	SER	0	0.028	-0.129	15.742	0.125	0.125	0.000	0.000	0.000	0.000
23	C	207	SER	0	-0.057	0.068	15.219	0.017	0.017	0.000	0.000	0.000	0.000
24	C	208	THR	0	-0.035	-0.099	17.332	0.085	0.085	0.000	0.000	0.000	0.000
25	C	208	THR	0	-0.102	0.026	16.892	0.013	0.013	0.000	0.000	0.000	0.000
26	C	209	ILE	0	0.081	-0.081	19.034	0.069	0.069	0.000	0.000	0.000	0.000
27	C	209	ILE	0	-0.054	0.129	18.306	0.012	0.012	0.000	0.000	0.000	0.000
28	C	210	TYR	0	0.169	-0.092	20.558	0.056	0.056	0.000	0.000	0.000	0.000
29	C	210	TYR	0	-0.094	0.106	21.148	0.002	0.002	0.000	0.000	0.000	0.000
30	C	211	LEU	0	0.085	-0.098	21.863	0.050	0.050	0.000	0.000	0.000	0.000
31	C	211	LEU	0	-0.126	0.100	22.197	0.000	0.000	0.000	0.000	0.000	0.000
32	C	212	ARG	0	-0.014	-0.155	23.298	0.036	0.036	0.000	0.000	0.000	0.000
33	C	212	ARG	1	0.879	1.075	21.921	0.407	0.407	0.000	0.000	0.000	0.000
34	C	213	GLU	0	0.104	-0.110	24.999	0.034	0.034	0.000	0.000	0.000	0.000
35	C	213	GLU	-1	-0.927	-0.790	25.369	-0.262	-0.262	0.000	0.000	0.000	0.000
36	C	214	TYR	0	0.147	-0.095	26.437	0.031	0.031	0.000	0.000	0.000	0.000
37	C	214	TYR	0	-0.075	0.115	27.136	0.000	0.000	0.000	0.000	0.000	0.000
38	C	215	GLN	0	0.045	-0.102	27.693	0.025	0.025	0.000	0.000	0.000	0.000
39	C	215	GLN	0	-0.079	0.079	26.216	-0.015	-0.015	0.000	0.000	0.000	0.000
40	C	216	SER	0	0.093	-0.048	29.465	0.018	0.018	0.000	0.000	0.000	0.000
41	C	216	SER	0	-0.054	0.069	30.249	0.006	0.006	0.000	0.000	0.000	0.000
42	C	217	LYS	0	-0.050	-0.137	31.243	0.016	0.016	0.000	0.000	0.000	0.000
43	C	217	LYS	1	0.794	1.019	29.730	0.236	0.236	0.000	0.000	0.000	0.000
44	C	218	VAL	0	0.171	-0.062	32.533	0.016	0.016	0.000	0.000	0.000	0.000
45	C	218	VAL	0	-0.077	0.097	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	219	LYS	0	0.064	-0.089	33.624	0.012	0.012	0.000	0.000	0.000	0.000
47	C	219	LYS	1	0.860	1.055	30.760	0.220	0.220	0.000	0.000	0.000	0.000
48	C	220	ARG	0	0.146	-0.035	35.423	0.009	0.009	0.000	0.000	0.000	0.000
49	C	220	ARG	1	0.841	1.041	34.757	0.165	0.165	0.000	0.000	0.000	0.000
50	C	221	GLN	0	0.011	-0.072	37.274	0.010	0.010	0.000	0.000	0.000	0.000
51	C	221	GLN	0	-0.116	0.062	37.325	0.005	0.005	0.000	0.000	0.000	0.000
52	C	222	ILE	0	0.183	-0.027	38.210	0.008	0.008	0.000	0.000	0.000	0.000
53	C	222	ILE	0	-0.126	0.065	36.272	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	223	PHE	0	0.046	-0.121	38.916	0.007	0.007	0.000	0.000	0.000	0.000
55	C	223	PHE	0	-0.086	0.066	35.448	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	224	SER	0	0.076	-0.101	40.299	0.005	0.005	0.000	0.000	0.000	0.000
57	C	224	SER	0	-0.072	0.050	40.890	0.000	0.000	0.000	0.000	0.000	0.000
58	C	225	ASP	0	0.061	-0.104	42.751	0.006	0.006	0.000	0.000	0.000	0.000
59	C	225	ASP	-1	-0.999	-0.844	43.964	-0.118	-0.118	0.000	0.000	0.000	0.000
60	C	226	TYR	0	0.034	-0.083	44.181	0.006	0.006	0.000	0.000	0.000	0.000
61	C	226	TYR	0	-0.147	0.052	42.061	0.000	0.000	0.000	0.000	0.000	0.000
62	C	227	GLN	0	0.077	-0.091	45.495	0.003	0.003	0.000	0.000	0.000	0.000
63	C	227	GLN	0	-0.153	0.062	44.695	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	228	SER	0	0.063	-0.084	46.366	0.001	0.001	0.000	0.000	0.000	0.000
65	C	228	SER	0	-0.068	0.072	50.225	0.001	0.001	0.000	0.000	0.000	0.000
66	C	229	GLU	0	0.018	-0.138	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	229	GLU	-1	-0.941	-0.811	48.908	-0.091	-0.091	0.000	0.000	0.000	0.000
68	C	230	VAL	0	0.084	-0.096	51.789	0.002	0.002	0.000	0.000	0.000	0.000
69	C	230	VAL	0	-0.120	0.078	51.307	0.000	0.000	0.000	0.000	0.000	0.000
70	C	231	ASP	0	0.144	-0.112	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	231	ASP	-1	-0.954	-0.804	58.712	-0.059	-0.059	0.000	0.000	0.000	0.000
72	C	232	ILE	0	0.070	-0.107	55.676	0.002	0.002	0.000	0.000	0.000	0.000
73	C	232	ILE	0	-0.094	0.087	52.417	0.000	0.000	0.000	0.000	0.000	0.000
74	C	233	TYR	0	0.109	-0.091	56.625	0.001	0.001	0.000	0.000	0.000	0.000
75	C	233	TYR	0	-0.097	0.095	59.652	0.001	0.001	0.000	0.000	0.000	0.000
76	C	234	ASN	0	0.077	-0.061	60.166	0.002	0.002	0.000	0.000	0.000	0.000
77	C	234	ASN	0	-0.104	0.049	60.172	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	235	ARG	0	0.138	-0.084	57.140	0.002	0.002	0.000	0.000	0.000	0.000
79	C	235	ARG	1	0.804	1.055	51.570	0.072	0.072	0.000	0.000	0.000	0.000
80	C	236	ILE	0	-0.146	-0.152	58.596	0.003	0.003	0.000	0.000	0.000	0.000
81	C	236	ILE	0	0.034	0.031	55.183	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:196:GLY)