FMO DATABASE

FMODB ID: 2LVJR

Calculation Name: 3Q4H-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: B

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2025-07-10

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-430527.084045
FMO2-HF: Nuclear repulsion	398239.559051
FMO2-HF: Total energy	-32287.524994
FMO2-MP2: Total energy	-32376.253769

3D Structure

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(B:7:ASN)

Summations of interaction energy for fragment #1(B:7:ASN)

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.
3.143	5.789	0.162	-0.346	-2.459	0.006

Interaction energy analysis for fragmet #1(B:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.143 / q_NPA : 0.063

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].
4	B	8	TYR	0	-0.033	0.093	4.542	-0.158	0.272	0.000	-0.191	-0.238	0.000
5	B	9	PRO	0	0.018	-0.100	2.925	0.061	0.855	-0.042	0.427	-1.178	0.007
6	B	10	ALA	0	0.166	0.040	3.575	1.186	1.431	0.004	-0.045	-0.203	-0.001
7	B	10	ALA	0	-0.073	0.113	2.574	-0.222	0.222	0.177	-0.286	-0.336	0.000
8	B	11	MET	0	0.055	-0.091	3.764	1.193	1.415	-0.001	-0.059	-0.162	0.000
9	B	11	MET	0	-0.085	0.092	3.389	-0.363	0.148	0.024	-0.192	-0.342	0.000
10	B	12	LEU	0	0.215	-0.083	5.513	0.749	0.749	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.113	0.111	7.967	-0.054	-0.054	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.091	-0.113	7.636	0.415	0.415	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.108	0.110	8.069	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.081	-0.093	8.120	0.283	0.283	0.000	0.000	0.000	0.000
15	B	14	HIS	0	-0.151	0.054	7.312	0.233	0.233	0.000	0.000	0.000	0.000
16	B	15	ALA	0	0.155	-0.087	9.728	0.233	0.233	0.000	0.000	0.000	0.000
17	B	15	ALA	0	-0.051	0.128	10.667	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	16	ALA	0	0.041	-0.128	11.779	0.166	0.166	0.000	0.000	0.000	0.000
19	B	16	ALA	0	-0.077	0.109	13.041	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	17	GLU	0	0.081	-0.139	12.771	0.107	0.107	0.000	0.000	0.000	0.000
21	B	17	GLU	-1	-1.019	-0.836	12.789	-0.521	-0.521	0.000	0.000	0.000	0.000
22	B	18	MET	0	0.048	-0.113	13.925	0.094	0.094	0.000	0.000	0.000	0.000
23	B	18	MET	0	-0.082	0.112	13.441	0.001	0.001	0.000	0.000	0.000	0.000
24	B	19	ASN	0	0.131	-0.089	15.827	0.079	0.079	0.000	0.000	0.000	0.000
25	B	19	ASN	0	-0.120	0.074	15.880	0.046	0.046	0.000	0.000	0.000	0.000
26	B	20	THR	0	0.011	-0.111	17.651	0.046	0.046	0.000	0.000	0.000	0.000
27	B	20	THR	0	-0.031	0.098	17.725	0.006	0.006	0.000	0.000	0.000	0.000
28	B	21	TYR	0	0.067	-0.086	19.015	0.036	0.036	0.000	0.000	0.000	0.000
29	B	21	TYR	0	-0.065	0.114	17.258	0.021	0.021	0.000	0.000	0.000	0.000
30	B	22	SER	0	0.026	-0.081	20.243	0.038	0.038	0.000	0.000	0.000	0.000
31	B	22	SER	0	-0.045	0.055	19.607	0.002	0.002	0.000	0.000	0.000	0.000
32	B	23	GLY	0	-0.061	-0.110	22.100	0.024	0.024	0.000	0.000	0.000	0.000
33	B	24	ALA	0	0.132	0.013	23.475	0.021	0.021	0.000	0.000	0.000	0.000
34	B	24	ALA	0	-0.092	0.103	23.779	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	25	LEU	0	0.040	-0.121	24.537	0.016	0.016	0.000	0.000	0.000	0.000
36	B	25	LEU	0	-0.079	0.090	23.186	0.002	0.002	0.000	0.000	0.000	0.000
37	B	26	HIS	0	0.173	-0.035	26.368	0.017	0.017	0.000	0.000	0.000	0.000
38	B	26	HIS	0	-0.143	0.050	27.311	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	27	ALA	0	0.080	-0.100	28.178	0.015	0.015	0.000	0.000	0.000	0.000
40	B	27	ALA	0	-0.083	0.104	28.808	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	28	VAL	0	0.074	-0.095	29.475	0.009	0.009	0.000	0.000	0.000	0.000
42	B	28	VAL	0	-0.041	0.109	29.083	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	29	GLY	0	0.030	-0.078	30.697	0.010	0.010	0.000	0.000	0.000	0.000
44	B	30	ALA	0	0.170	0.008	32.439	0.012	0.012	0.000	0.000	0.000	0.000
45	B	30	ALA	0	-0.117	0.109	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	31	ASP	0	0.059	-0.142	33.901	0.008	0.008	0.000	0.000	0.000	0.000
47	B	31	ASP	-1	-1.007	-0.836	34.395	-0.105	-0.105	0.000	0.000	0.000	0.000
48	B	32	ILE	0	0.062	-0.082	35.040	0.006	0.006	0.000	0.000	0.000	0.000
49	B	32	ILE	0	-0.107	0.076	33.475	0.001	0.001	0.000	0.000	0.000	0.000
50	B	33	ALA	0	0.089	-0.105	36.462	0.008	0.008	0.000	0.000	0.000	0.000
51	B	33	ALA	0	-0.080	0.098	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	34	ALA	0	0.062	-0.122	38.367	0.007	0.007	0.000	0.000	0.000	0.000
53	B	34	ALA	0	-0.083	0.110	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	35	GLU	0	0.069	-0.128	39.683	0.005	0.005	0.000	0.000	0.000	0.000
55	B	35	GLU	-1	-0.993	-0.835	39.347	-0.076	-0.076	0.000	0.000	0.000	0.000
56	B	36	GLN	0	0.076	-0.107	40.859	0.005	0.005	0.000	0.000	0.000	0.000
57	B	36	GLN	0	-0.087	0.095	41.041	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	37	HIS	0	0.062	-0.099	42.654	0.005	0.005	0.000	0.000	0.000	0.000
59	B	37	HIS	0	-0.134	0.066	43.640	0.000	0.000	0.000	0.000	0.000	0.000
60	B	38	ALA	0	0.061	-0.128	44.292	0.004	0.004	0.000	0.000	0.000	0.000
61	B	38	ALA	0	-0.064	0.132	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	39	LEU	0	-0.049	-0.132	45.519	0.002	0.002	0.000	0.000	0.000	0.000
63	B	39	LEU	0	-0.055	0.115	43.999	0.001	0.001	0.000	0.000	0.000	0.000
64	B	40	ALA	0	0.189	-0.093	47.222	0.003	0.003	0.000	0.000	0.000	0.000
65	B	40	ALA	0	-0.103	0.110	48.078	0.000	0.000	0.000	0.000	0.000	0.000
66	B	41	SER	0	-0.009	-0.083	48.787	0.002	0.002	0.000	0.000	0.000	0.000
67	B	41	SER	0	-0.065	0.039	52.558	0.000	0.000	0.000	0.000	0.000	0.000
68	B	42	ALA	0	0.062	-0.114	50.264	0.003	0.003	0.000	0.000	0.000	0.000
69	B	42	ALA	0	-0.085	0.113	49.233	0.000	0.000	0.000	0.000	0.000	0.000
70	B	43	TRP	0	0.040	-0.106	48.959	0.001	0.001	0.000	0.000	0.000	0.000
71	B	43	TRP	0	-0.048	0.121	43.255	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	44	GLN	0	0.018	-0.093	49.911	0.000	0.000	0.000	0.000	0.000	0.000
73	B	44	GLN	0	-0.065	0.074	51.083	0.000	0.000	0.000	0.000	0.000	0.000
74	B	45	GLY	0	-0.017	-0.118	50.093	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	46	ASP	0	0.055	-0.006	49.389	0.002	0.002	0.000	0.000	0.000	0.000
76	B	46	ASP	-1	-0.936	-0.861	47.567	-0.032	-0.032	0.000	0.000	0.000	0.000
77	B	47	THR	0	0.019	-0.068	47.162	0.002	0.002	0.000	0.000	0.000	0.000
78	B	47	THR	0	-0.054	0.050	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	48	GLY	0	-0.015	-0.077	48.618	0.002	0.002	0.000	0.000	0.000	0.000
80	B	49	MET	0	0.052	-0.024	46.299	0.001	0.001	0.000	0.000	0.000	0.000
81	B	49	MET	0	-0.099	0.123	42.438	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	50	THR	0	0.041	-0.074	47.804	0.000	0.000	0.000	0.000	0.000	0.000
83	B	50	THR	0	-0.020	0.057	48.879	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	51	TYR	0	0.121	-0.061	46.259	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	51	TYR	0	-0.008	0.124	46.678	0.000	0.000	0.000	0.000	0.000	0.000
86	B	52	GLN	0	0.125	-0.093	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	52	GLN	0	-0.074	0.082	47.766	0.001	0.001	0.000	0.000	0.000	0.000
88	B	53	ALA	0	0.101	-0.097	44.830	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	53	ALA	0	-0.101	0.101	45.560	0.001	0.001	0.000	0.000	0.000	0.000
90	B	54	TRP	0	0.099	-0.084	42.242	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	54	TRP	0	-0.049	0.108	38.223	0.000	0.000	0.000	0.000	0.000	0.000
92	B	55	GLN	0	0.134	-0.070	40.713	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	55	GLN	0	-0.138	0.092	40.754	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	56	ALA	0	0.088	-0.114	40.059	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	56	ALA	0	-0.109	0.094	42.264	0.001	0.001	0.000	0.000	0.000	0.000
96	B	57	GLN	0	0.050	-0.123	39.261	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	57	GLN	0	-0.086	0.092	39.358	0.000	0.000	0.000	0.000	0.000	0.000
98	B	58	TRP	0	0.066	-0.102	36.697	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	58	TRP	0	-0.095	0.089	33.416	0.002	0.002	0.000	0.000	0.000	0.000
100	B	59	ASN	0	0.082	-0.068	35.191	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	59	ASN	0	-0.123	0.038	37.033	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	60	GLN	0	0.080	-0.087	34.431	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	60	GLN	0	-0.121	0.071	36.322	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	61	ALA	0	0.161	-0.089	33.248	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	61	ALA	0	-0.056	0.123	33.426	0.001	0.001	0.000	0.000	0.000	0.000
106	B	62	MET	0	0.077	-0.124	30.874	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	62	MET	0	-0.126	0.116	29.030	0.000	0.000	0.000	0.000	0.000	0.000
108	B	63	GLU	0	0.118	-0.089	29.559	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	63	GLU	-1	-0.936	-0.824	30.711	-0.123	-0.123	0.000	0.000	0.000	0.000
110	B	64	GLU	0	0.011	-0.126	28.819	-0.015	-0.015	0.000	0.000	0.000	0.000
111	B	64	GLU	-1	-0.987	-0.848	29.934	-0.068	-0.068	0.000	0.000	0.000	0.000
112	B	65	LEU	0	0.070	-0.125	27.057	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	65	LEU	0	-0.061	0.134	26.090	0.000	0.000	0.000	0.000	0.000	0.000
114	B	66	VAL	0	0.094	-0.112	24.886	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	66	VAL	0	-0.070	0.126	24.722	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	67	ARG	0	0.033	-0.127	23.887	-0.026	-0.026	0.000	0.000	0.000	0.000
117	B	67	ARG	1	0.751	1.004	26.296	0.130	0.130	0.000	0.000	0.000	0.000
118	B	68	ALA	0	0.087	-0.105	23.498	-0.013	-0.013	0.000	0.000	0.000	0.000
119	B	68	ALA	0	-0.067	0.126	23.860	0.003	0.003	0.000	0.000	0.000	0.000
120	B	69	TYR	0	0.070	-0.116	20.632	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	69	TYR	0	-0.085	0.107	17.635	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	70	ARG	0	0.050	-0.119	19.232	-0.035	-0.035	0.000	0.000	0.000	0.000
123	B	70	ARG	1	0.904	1.083	21.360	0.244	0.244	0.000	0.000	0.000	0.000
124	B	71	ALA	0	0.111	-0.095	19.095	-0.046	-0.046	0.000	0.000	0.000	0.000
125	B	71	ALA	0	-0.038	0.137	20.912	0.007	0.007	0.000	0.000	0.000	0.000
126	B	72	MET	0	0.029	-0.055	16.724	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	72	MET	0	-0.076	0.103	16.260	0.008	0.008	0.000	0.000	0.000	0.000
128	B	73	ALA	0	0.181	-0.100	14.827	-0.042	-0.042	0.000	0.000	0.000	0.000
129	B	73	ALA	0	-0.062	0.138	16.186	0.004	0.004	0.000	0.000	0.000	0.000
130	B	74	THR	0	0.034	-0.085	14.534	-0.098	-0.098	0.000	0.000	0.000	0.000
131	B	74	THR	0	-0.070	0.059	17.912	0.007	0.007	0.000	0.000	0.000	0.000
132	B	75	THR	0	-0.021	-0.097	15.103	-0.043	-0.043	0.000	0.000	0.000	0.000
133	B	75	THR	0	-0.078	0.012	14.533	0.020	0.020	0.000	0.000	0.000	0.000
134	B	76	HIS	0	0.072	-0.072	11.291	0.040	0.040	0.000	0.000	0.000	0.000
135	B	76	HIS	0	-0.120	0.076	7.783	0.200	0.200	0.000	0.000	0.000	0.000
136	B	77	GLU	0	0.078	-0.069	10.457	-0.170	-0.170	0.000	0.000	0.000	0.000
137	B	77	GLU	-1	-0.916	-0.869	12.164	-0.877	-0.877	0.000	0.000	0.000	0.000
138	B	78	GLN	0	0.034	-0.124	11.987	-0.085	-0.085	0.000	0.000	0.000	0.000
139	B	78	GLN	0	-0.118	0.081	15.232	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	79	ASN	0	0.057	-0.099	11.007	0.049	0.049	0.000	0.000	0.000	0.000
141	B	79	ASN	0	-0.085	0.088	9.239	-0.023	-0.023	0.000	0.000	0.000	0.000
142	B	80	THR	0	0.061	-0.114	7.500	0.198	0.198	0.000	0.000	0.000	0.000
143	B	80	THR	0	-0.040	0.077	6.100	-0.192	-0.192	0.000	0.000	0.000	0.000
144	B	81	MET	0	0.029	-0.084	7.960	-0.087	-0.087	0.000	0.000	0.000	0.000
145	B	81	MET	0	-0.082	0.103	11.212	0.043	0.043	0.000	0.000	0.000	0.000
146	B	82	ALA	0	0.135	-0.091	10.551	0.047	0.047	0.000	0.000	0.000	0.000
147	B	82	ALA	0	-0.081	0.099	11.418	0.020	0.020	0.000	0.000	0.000	0.000
148	B	83	MET	0	-0.067	-0.148	6.487	0.195	0.195	0.000	0.000	0.000	0.000
149	B	83	MET	0	-0.075	0.097	5.679	0.182	0.182	0.000	0.000	0.000	0.000
150	B	84	SER	0	0.048	-0.047	6.618	0.338	0.338	0.000	0.000	0.000	0.000
151	B	84	SER	0	-0.027	0.061	6.801	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	85	ALA	0	0.104	-0.107	7.419	0.067	0.067	0.000	0.000	0.000	0.000
153	B	85	ALA	0	-0.077	0.115	12.042	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	86	ARG	0	-0.115	-0.121	9.473	0.048	0.048	0.000	0.000	0.000	0.000
155	B	86	ARG	1	0.879	0.946	9.339	-0.236	-0.236	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASN)