FMO DATABASE

FMODB ID: L7G89

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	OptH
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	-157132.340664
FMO2-HF: Nuclear repulsion	139695.160295
FMO2-HF: Total energy	-17437.180369
FMO2-MP2: Total energy	-17487.650114

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.
-1.081	1.722	-0.021	-1.366	-1.416	0

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 : 0.040 / 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

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].
3	C	197	ASP	-1	-0.875	-0.803	4.645	-3.225	-2.813	0.000	-0.136	-0.276
4	C	198	THR	0	0.081	-0.045	3.794	-1.473	0.671	-0.018	-1.155	-0.971
5	C	198	THR	0	-0.038	0.072	5.353	0.233	0.233	0.000	0.000	0.000
6	C	199	CYS	0	0.159	-0.097	4.505	1.089	1.183	-0.002	-0.009	-0.084
7	C	199	CYS	0	-0.174	0.097	4.470	0.231	0.273	-0.001	-0.009	-0.031
8	C	200	ASN	0	0.088	-0.089	5.296	1.250	1.250	0.000	0.000	0.000
9	C	200	ASN	0	-0.100	0.066	3.591	-0.047	0.064	0.000	-0.057	-0.054
10	C	201	GLU	0	0.069	-0.117	7.063	0.727	0.727	0.000	0.000	0.000
11	C	201	GLU	-1	-1.005	-0.821	7.849	-1.587	-1.587	0.000	0.000	0.000
12	C	202	GLU	0	0.150	-0.126	8.840	0.450	0.450	0.000	0.000	0.000
13	C	202	GLU	-1	-1.011	-0.819	9.380	-0.918	-0.918	0.000	0.000	0.000
14	C	203	THR	0	0.031	-0.091	9.949	0.331	0.331	0.000	0.000	0.000
15	C	203	THR	0	-0.057	0.068	10.107	0.080	0.080	0.000	0.000	0.000
16	C	204	GLN	0	0.161	-0.080	11.416	0.277	0.277	0.000	0.000	0.000
17	C	204	GLN	0	-0.147	0.122	11.992	-0.059	-0.059	0.000	0.000	0.000
18	C	205	ASN	0	0.096	-0.106	13.044	0.188	0.188	0.000	0.000	0.000
19	C	205	ASN	0	-0.116	0.085	13.892	0.073	0.073	0.000	0.000	0.000
20	C	206	LEU	0	0.058	-0.169	14.473	0.132	0.132	0.000	0.000	0.000
21	C	206	LEU	0	-0.049	0.155	14.277	0.024	0.024	0.000	0.000	0.000
22	C	207	SER	0	0.048	-0.091	15.746	0.125	0.125	0.000	0.000	0.000
23	C	207	SER	0	-0.089	0.074	15.307	0.021	0.021	0.000	0.000	0.000
24	C	208	THR	0	0.002	-0.092	17.339	0.082	0.082	0.000	0.000	0.000
25	C	208	THR	0	-0.085	0.035	17.099	0.017	0.017	0.000	0.000	0.000
26	C	209	ILE	0	0.078	-0.100	19.039	0.068	0.068	0.000	0.000	0.000
27	C	209	ILE	0	-0.035	0.138	18.434	0.005	0.005	0.000	0.000	0.000
28	C	210	TYR	0	0.208	-0.072	20.564	0.055	0.055	0.000	0.000	0.000
29	C	210	TYR	0	-0.128	0.105	21.125	0.003	0.003	0.000	0.000	0.000
30	C	211	LEU	0	0.109	-0.140	21.867	0.049	0.049	0.000	0.000	0.000
31	C	211	LEU	0	-0.139	0.118	22.352	0.000	0.000	0.000	0.000	0.000
32	C	212	ARG	0	-0.008	-0.177	23.306	0.036	0.036	0.000	0.000	0.000
33	C	212	ARG	1	0.862	1.121	22.011	0.412	0.412	0.000	0.000	0.000
34	C	213	GLU	0	0.190	-0.172	25.004	0.035	0.035	0.000	0.000	0.000
35	C	213	GLU	-1	-1.046	-0.760	25.310	-0.317	-0.317	0.000	0.000	0.000
36	C	214	TYR	0	0.061	-0.109	26.442	0.030	0.030	0.000	0.000	0.000
37	C	214	TYR	0	-0.071	0.098	27.136	0.001	0.001	0.000	0.000	0.000
38	C	215	GLN	0	0.081	-0.129	27.698	0.025	0.025	0.000	0.000	0.000
39	C	215	GLN	0	-0.086	0.087	26.451	-0.012	-0.012	0.000	0.000	0.000
40	C	216	SER	0	0.042	-0.052	29.474	0.018	0.018	0.000	0.000	0.000
41	C	216	SER	0	-0.053	0.079	30.257	0.006	0.006	0.000	0.000	0.000
42	C	217	LYS	0	-0.002	-0.173	31.245	0.017	0.017	0.000	0.000	0.000
43	C	217	LYS	1	0.893	1.102	31.330	0.200	0.200	0.000	0.000	0.000
44	C	218	VAL	0	0.122	-0.044	32.536	0.016	0.016	0.000	0.000	0.000
45	C	218	VAL	0	-0.070	0.092	32.180	-0.001	-0.001	0.000	0.000	0.000
46	C	219	LYS	0	0.082	-0.108	33.627	0.012	0.012	0.000	0.000	0.000
47	C	219	LYS	1	0.866	1.078	31.031	0.216	0.216	0.000	0.000	0.000
48	C	220	ARG	0	0.107	-0.054	35.423	0.009	0.009	0.000	0.000	0.000
49	C	220	ARG	1	0.836	1.038	34.840	0.163	0.163	0.000	0.000	0.000
50	C	221	GLN	0	0.066	-0.097	37.279	0.010	0.010	0.000	0.000	0.000
51	C	221	GLN	0	-0.103	0.070	37.491	0.004	0.004	0.000	0.000	0.000
52	C	222	ILE	0	0.166	-0.025	38.218	0.008	0.008	0.000	0.000	0.000
53	C	222	ILE	0	-0.146	0.073	35.995	-0.002	-0.002	0.000	0.000	0.000
54	C	223	PHE	0	0.052	-0.134	38.924	0.006	0.006	0.000	0.000	0.000
55	C	223	PHE	0	-0.113	0.079	35.753	-0.005	-0.005	0.000	0.000	0.000
56	C	224	SER	0	0.144	-0.114	40.299	0.005	0.005	0.000	0.000	0.000
57	C	224	SER	0	-0.120	0.085	40.967	0.001	0.001	0.000	0.000	0.000
58	C	225	ASP	0	0.102	-0.178	42.751	0.005	0.005	0.000	0.000	0.000
59	C	225	ASP	-1	-0.992	-0.800	44.306	-0.117	-0.117	0.000	0.000	0.000
60	C	226	TYR	0	-0.021	-0.085	44.177	0.006	0.006	0.000	0.000	0.000
61	C	226	TYR	0	-0.107	0.070	41.468	0.001	0.001	0.000	0.000	0.000
62	C	227	GLN	0	0.060	-0.087	45.506	0.003	0.003	0.000	0.000	0.000
63	C	227	GLN	0	-0.154	0.093	44.687	-0.005	-0.005	0.000	0.000	0.000
64	C	228	SER	0	0.048	-0.068	46.366	0.001	0.001	0.000	0.000	0.000
65	C	228	SER	0	-0.090	0.050	49.972	0.001	0.001	0.000	0.000	0.000
66	C	229	GLU	0	0.056	-0.140	50.036	-0.001	-0.001	0.000	0.000	0.000
67	C	229	GLU	-1	-0.978	-0.826	49.044	-0.091	-0.091	0.000	0.000	0.000
68	C	230	VAL	0	0.113	-0.090	51.789	0.002	0.002	0.000	0.000	0.000
69	C	230	VAL	0	-0.128	0.076	51.441	0.000	0.000	0.000	0.000	0.000
70	C	231	ASP	0	0.148	-0.142	53.839	-0.001	-0.001	0.000	0.000	0.000
71	C	231	ASP	-1	-0.967	-0.791	58.621	-0.059	-0.059	0.000	0.000	0.000
72	C	232	ILE	0	0.042	-0.109	55.708	0.002	0.002	0.000	0.000	0.000
73	C	232	ILE	0	-0.084	0.087	52.321	0.000	0.000	0.000	0.000	0.000
74	C	233	TYR	0	0.114	-0.099	56.625	0.001	0.001	0.000	0.000	0.000
75	C	233	TYR	0	-0.107	0.105	60.318	0.000	0.000	0.000	0.000	0.000
76	C	234	ASN	0	0.081	-0.075	60.167	0.002	0.002	0.000	0.000	0.000
77	C	234	ASN	0	-0.090	0.059	60.236	-0.001	-0.001	0.000	0.000	0.000
78	C	235	ARG	0	0.143	-0.092	57.180	0.002	0.002	0.000	0.000	0.000
79	C	235	ARG	1	0.776	1.078	51.707	0.072	0.072	0.000	0.000	0.000
80	C	236	ILE	0	-0.139	-0.157	58.596	0.002	0.002	0.000	0.000	0.000
81	C	236	ILE	0	0.057	0.040	55.605	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)