FMO DATABASE

FMODB ID: J2NL9

Calculation Name: 1Q2H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q2H

Chain ID: A

ChEMBL ID:

UniProt ID: O14492

Base Structure: X-ray

Registration Date: 2025-07-09

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	121
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-310081.513686
FMO2-HF: Nuclear repulsion	284875.544253
FMO2-HF: Total energy	-25205.969433
FMO2-MP2: Total energy	-25279.342941

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:21:PRO)

Summations of interaction energy for fragment #1(A:21:PRO)

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.
-0.52	1.422	-0.02	-0.733	-1.188	0.003

Interaction energy analysis for fragmet #1(A:21:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.025

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	A	22	ASP	-1	-0.881	-0.816	4.655	-1.259	-0.848	0.000	-0.148	-0.263	0.000
4	A	23	TRP	0	0.155	-0.062	3.801	-0.790	0.674	-0.019	-0.581	-0.863	0.003
5	A	23	TRP	0	-0.062	0.099	5.742	0.030	0.030	0.000	0.000	0.000	0.000
6	A	24	ARG	0	0.110	-0.077	6.022	0.374	0.374	0.000	0.000	0.000	0.000
7	A	24	ARG	1	0.742	0.994	9.133	0.328	0.328	0.000	0.000	0.000	0.000
8	A	25	GLN	0	0.139	-0.087	7.143	0.122	0.122	0.000	0.000	0.000	0.000
9	A	25	GLN	0	-0.107	0.086	6.091	0.173	0.173	0.000	0.000	0.000	0.000
10	A	26	PHE	0	0.078	-0.075	5.782	0.420	0.420	0.000	0.000	0.000	0.000
11	A	26	PHE	0	-0.080	0.086	4.719	-0.183	-0.116	-0.001	-0.004	-0.062	0.000
12	A	27	CYS	0	0.139	-0.102	6.687	0.211	0.211	0.000	0.000	0.000	0.000
13	A	27	CYS	0	-0.116	0.091	8.700	0.032	0.032	0.000	0.000	0.000	0.000
14	A	28	GLU	0	0.000	-0.118	10.181	0.091	0.091	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.892	-0.792	11.128	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	29	LEU	0	0.078	-0.108	10.116	0.072	0.072	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.069	0.113	7.905	0.016	0.016	0.000	0.000	0.000	0.000
18	A	30	HIS	0	0.088	-0.086	10.772	0.085	0.085	0.000	0.000	0.000	0.000
19	A	30	HIS	0	-0.139	0.058	7.967	0.064	0.064	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.128	-0.086	12.414	0.048	0.048	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.076	0.107	14.759	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.057	-0.105	14.532	0.026	0.026	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.110	0.083	14.806	0.023	0.023	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.085	-0.096	14.913	0.031	0.031	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.065	0.109	14.627	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.079	-0.114	16.442	0.031	0.031	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.081	0.109	17.422	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.099	-0.100	18.567	0.015	0.015	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.087	0.103	19.763	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.044	-0.119	19.782	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.107	0.100	19.596	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	ASP	0	0.079	-0.087	20.783	0.015	0.015	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.888	-0.810	21.027	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	38	PHE	0	0.085	-0.103	22.573	0.013	0.013	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.047	0.107	23.695	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.111	-0.085	24.244	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.057	0.116	24.972	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.080	-0.075	25.583	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.097	0.077	23.993	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LYS	0	0.013	-0.119	27.003	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.791	1.004	24.366	0.078	0.078	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.121	-0.060	28.508	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.105	0.089	28.867	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	CYS	0	0.113	-0.113	30.150	0.001	0.001	0.000	0.000	0.000	0.000
45	A	43	CYS	0	-0.150	0.077	29.637	0.002	0.002	0.000	0.000	0.000	0.000
46	A	44	ARG	0	0.107	-0.061	31.542	0.004	0.004	0.000	0.000	0.000	0.000
47	A	44	ARG	1	0.851	1.049	29.364	0.034	0.034	0.000	0.000	0.000	0.000
48	A	45	PHE	0	0.114	-0.084	32.853	0.005	0.005	0.000	0.000	0.000	0.000
49	A	45	PHE	0	-0.108	0.081	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	46	LEU	0	0.055	-0.114	34.552	0.001	0.001	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.081	0.122	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	47	ARG	0	0.073	-0.081	36.175	0.002	0.002	0.000	0.000	0.000	0.000
53	A	47	ARG	1	0.835	1.032	36.061	0.021	0.021	0.000	0.000	0.000	0.000
54	A	48	ASP	0	0.065	-0.097	37.561	0.003	0.003	0.000	0.000	0.000	0.000
55	A	48	ASP	-1	-1.031	-0.863	37.062	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	49	ASN	0	-0.033	-0.112	38.940	0.002	0.002	0.000	0.000	0.000	0.000
57	A	49	ASN	0	-0.142	0.046	37.897	0.000	0.000	0.000	0.000	0.000	0.000
58	A	50	PRO	0	0.119	-0.064	40.097	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	51	ALA	0	0.093	0.022	41.513	0.000	0.000	0.000	0.000	0.000	0.000
60	A	51	ALA	0	-0.087	0.086	43.627	0.000	0.000	0.000	0.000	0.000	0.000
61	A	52	TYR	0	0.003	-0.107	38.911	0.000	0.000	0.000	0.000	0.000	0.000
62	A	52	TYR	0	-0.084	0.057	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	53	ASP	0	0.104	-0.119	37.867	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	53	ASP	-1	-0.996	-0.835	37.473	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	54	THR	0	-0.002	-0.103	38.344	0.004	0.004	0.000	0.000	0.000	0.000
66	A	54	THR	0	-0.028	0.074	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	55	PRO	0	0.002	-0.108	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	56	ASP	0	0.095	0.000	36.937	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	56	ASP	-1	-0.959	-0.826	37.830	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	57	ALA	0	0.074	-0.115	35.221	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	57	ALA	0	-0.060	0.150	35.306	0.001	0.001	0.000	0.000	0.000	0.000
72	A	58	GLY	0	0.070	-0.089	31.547	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	59	ALA	0	0.101	0.023	30.337	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	59	ALA	0	-0.056	0.111	32.457	0.000	0.000	0.000	0.000	0.000	0.000
75	A	60	SER	0	-0.026	-0.114	30.866	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	60	SER	0	-0.046	0.061	34.517	0.001	0.001	0.000	0.000	0.000	0.000
77	A	61	PHE	0	0.082	-0.087	31.006	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	61	PHE	0	-0.104	0.089	30.389	0.000	0.000	0.000	0.000	0.000	0.000
79	A	62	SER	0	0.062	-0.079	26.985	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	62	SER	0	-0.061	0.049	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	63	ARG	0	0.047	-0.096	26.292	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	63	ARG	1	0.888	1.064	27.999	0.126	0.126	0.000	0.000	0.000	0.000
83	A	64	HIS	0	0.104	-0.064	27.714	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	64	HIS	0	-0.058	0.099	30.341	0.002	0.002	0.000	0.000	0.000	0.000
85	A	65	PHE	0	0.120	-0.081	26.259	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	65	PHE	0	-0.115	0.071	21.703	0.001	0.001	0.000	0.000	0.000	0.000
87	A	66	ALA	0	0.104	-0.096	23.098	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	66	ALA	0	-0.112	0.088	23.235	0.000	0.000	0.000	0.000	0.000	0.000
89	A	67	ALA	0	0.064	-0.105	23.357	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	67	ALA	0	-0.070	0.101	27.316	0.003	0.003	0.000	0.000	0.000	0.000
91	A	68	ASN	0	0.172	-0.057	25.257	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	68	ASN	0	-0.162	0.059	26.250	0.012	0.012	0.000	0.000	0.000	0.000
93	A	69	PHE	0	0.093	-0.066	22.018	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	69	PHE	0	-0.121	0.065	17.048	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	70	LEU	0	0.044	-0.112	20.358	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	70	LEU	0	-0.089	0.090	18.936	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	71	ASP	0	0.097	-0.093	21.422	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	71	ASP	-1	-1.008	-0.854	25.681	-0.183	-0.183	0.000	0.000	0.000	0.000
99	A	72	VAL	0	0.145	-0.084	23.544	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	72	VAL	0	-0.116	0.092	22.519	0.003	0.003	0.000	0.000	0.000	0.000
101	A	73	PHE	0	0.065	-0.088	18.882	0.003	0.003	0.000	0.000	0.000	0.000
102	A	73	PHE	0	-0.117	0.071	13.869	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	74	GLY	0	-0.017	-0.119	19.306	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	75	GLU	0	0.018	-0.058	20.565	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	75	GLU	-1	-0.974	-0.840	24.179	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	76	GLU	0	0.123	-0.085	21.107	0.007	0.007	0.000	0.000	0.000	0.000
107	A	76	GLU	-1	-0.927	-0.795	20.164	-0.197	-0.197	0.000	0.000	0.000	0.000
108	A	77	VAL	0	0.110	-0.096	17.596	0.011	0.011	0.000	0.000	0.000	0.000
109	A	77	VAL	0	-0.123	0.090	15.913	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	78	ARG	0	0.079	-0.095	18.511	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	78	ARG	1	0.843	1.044	21.062	0.263	0.263	0.000	0.000	0.000	0.000
112	A	79	ARG	0	0.064	-0.092	21.295	0.003	0.003	0.000	0.000	0.000	0.000
113	A	79	ARG	1	0.819	1.020	23.070	0.174	0.174	0.000	0.000	0.000	0.000
114	A	80	VAL	0	0.037	-0.101	19.351	0.024	0.024	0.000	0.000	0.000	0.000
115	A	80	VAL	0	-0.079	0.100	17.636	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	81	LEU	0	0.058	-0.097	19.193	0.008	0.008	0.000	0.000	0.000	0.000
117	A	81	LEU	0	-0.105	0.074	15.912	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	82	VAL	0	0.059	-0.093	19.857	0.002	0.002	0.000	0.000	0.000	0.000
119	A	82	VAL	0	-0.133	0.083	24.263	0.002	0.002	0.000	0.000	0.000	0.000
120	A	83	ALA	0	-0.161	-0.172	22.418	0.016	0.016	0.000	0.000	0.000	0.000
121	A	83	ALA	0	0.070	0.042	23.432	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:PRO)