FMO DATABASE

FMODB ID: 9MRV2

Calculation Name: 2O49-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O49

Chain ID: A

ChEMBL ID:

UniProt ID: Q01826

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-608823.135242
FMO2-HF: Nuclear repulsion	574549.120545
FMO2-HF: Total energy	-34274.014697
FMO2-MP2: Total energy	-34375.347764

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:370:GLU)

Summations of interaction energy for fragment #1(A:370:GLU)

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.
4.726	6.561	0.004	-0.817	-1.024	0.002

Interaction energy analysis for fragmet #1(A:370:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.148 / q_NPA : -0.005

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	A	371	VAL	0	-0.073	0.120	3.862	-0.375	-0.091	0.000	-0.078	-0.206	0.000
5	A	372	SER	0	0.047	-0.094	3.813	1.524	2.738	-0.016	-0.603	-0.595	0.001
6	A	372	SER	0	-0.013	0.096	6.664	0.008	0.008	0.000	0.000	0.000	0.000
7	A	373	SER	0	0.043	-0.085	6.019	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	373	SER	0	-0.053	0.055	8.199	0.071	0.071	0.000	0.000	0.000	0.000
9	A	374	GLU	0	0.036	-0.125	8.490	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	374	GLU	-1	-0.996	-0.833	10.862	0.383	0.383	0.000	0.000	0.000	0.000
11	A	375	ILE	0	0.064	-0.117	9.657	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	375	ILE	0	-0.061	0.129	8.834	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	376	TYR	0	0.065	-0.114	10.858	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	376	TYR	0	-0.077	0.061	12.102	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	377	GLN	0	0.107	-0.113	14.047	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	377	GLN	0	-0.092	0.109	14.776	0.034	0.034	0.000	0.000	0.000	0.000
17	A	378	TRP	0	0.073	-0.095	13.583	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	378	TRP	0	-0.041	0.099	8.732	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	379	VAL	0	0.057	-0.082	14.649	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	379	VAL	0	-0.084	0.076	13.621	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	380	ARG	0	0.059	-0.092	16.146	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	380	ARG	1	0.822	1.039	18.386	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	381	ASP	0	0.088	-0.130	18.552	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	381	ASP	-1	-0.940	-0.798	18.473	0.094	0.094	0.000	0.000	0.000	0.000
25	A	382	GLU	0	0.098	-0.078	18.482	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	382	GLU	-1	-0.785	-0.700	17.701	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	383	LEU	0	0.038	-0.125	19.689	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	383	LEU	0	-0.109	0.075	19.873	0.001	0.001	0.000	0.000	0.000	0.000
29	A	384	LYS	0	0.149	-0.062	22.016	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	384	LYS	1	0.848	1.055	23.605	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	385	ARG	0	0.050	-0.114	22.973	0.003	0.003	0.000	0.000	0.000	0.000
32	A	385	ARG	1	0.666	0.934	21.096	0.094	0.094	0.000	0.000	0.000	0.000
33	A	386	ALA	0	0.003	-0.094	23.348	0.005	0.005	0.000	0.000	0.000	0.000
34	A	386	ALA	0	-0.048	0.085	23.168	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	387	GLY	0	-0.006	-0.088	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	388	ILE	0	-0.027	-0.057	24.923	0.002	0.002	0.000	0.000	0.000	0.000
37	A	388	ILE	0	-0.115	0.132	21.827	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	389	SER	0	0.083	-0.052	25.161	0.012	0.012	0.000	0.000	0.000	0.000
39	A	389	SER	0	-0.027	0.056	26.766	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	390	GLN	0	0.126	-0.107	22.395	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	390	GLN	0	-0.015	0.127	22.450	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	391	ALA	0	0.099	-0.070	22.193	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	391	ALA	0	-0.063	0.091	26.131	0.002	0.002	0.000	0.000	0.000	0.000
44	A	392	VAL	0	0.064	-0.123	23.411	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	392	VAL	0	-0.069	0.130	23.385	0.001	0.001	0.000	0.000	0.000	0.000
46	A	393	PHE	0	0.159	-0.064	20.261	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	393	PHE	0	-0.042	0.104	15.162	0.005	0.005	0.000	0.000	0.000	0.000
48	A	394	ALA	0	0.114	-0.078	18.468	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	394	ALA	0	-0.098	0.078	19.864	0.007	0.007	0.000	0.000	0.000	0.000
50	A	395	ARG	0	0.005	-0.130	18.732	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	395	ARG	1	0.818	1.079	21.789	0.181	0.181	0.000	0.000	0.000	0.000
52	A	396	VAL	0	0.023	-0.150	19.686	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	396	VAL	0	-0.054	0.115	19.300	0.004	0.004	0.000	0.000	0.000	0.000
54	A	397	ALA	0	0.121	-0.063	16.100	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	397	ALA	0	-0.068	0.098	15.138	0.005	0.005	0.000	0.000	0.000	0.000
56	A	398	PHE	0	-0.003	-0.106	14.269	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	398	PHE	0	-0.101	0.084	13.538	0.024	0.024	0.000	0.000	0.000	0.000
58	A	399	ASN	0	0.141	-0.044	15.266	0.006	0.006	0.000	0.000	0.000	0.000
59	A	399	ASN	0	-0.111	0.069	17.823	0.023	0.023	0.000	0.000	0.000	0.000
60	A	400	ARG	0	0.044	-0.140	18.573	0.001	0.001	0.000	0.000	0.000	0.000
61	A	400	ARG	1	0.814	1.054	15.346	0.308	0.308	0.000	0.000	0.000	0.000
62	A	401	THR	0	0.056	-0.054	19.701	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	401	THR	0	-0.059	0.046	23.584	0.002	0.002	0.000	0.000	0.000	0.000
64	A	402	GLN	0	0.185	-0.081	21.671	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	402	GLN	0	-0.088	0.099	24.846	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	403	GLY	0	0.014	-0.092	22.899	0.010	0.010	0.000	0.000	0.000	0.000
67	A	404	LEU	0	0.140	-0.002	20.215	0.028	0.028	0.000	0.000	0.000	0.000
68	A	404	LEU	0	-0.082	0.122	17.675	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	405	LEU	0	0.121	-0.095	18.378	0.024	0.024	0.000	0.000	0.000	0.000
70	A	405	LEU	0	-0.088	0.125	17.063	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	406	SER	0	0.033	-0.078	19.431	0.027	0.027	0.000	0.000	0.000	0.000
72	A	406	SER	0	-0.061	0.066	23.708	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	407	GLU	0	0.061	-0.115	21.387	0.022	0.022	0.000	0.000	0.000	0.000
74	A	407	GLU	-1	-0.918	-0.790	21.114	0.094	0.094	0.000	0.000	0.000	0.000
75	A	408	ILE	0	0.053	-0.085	16.701	0.043	0.043	0.000	0.000	0.000	0.000
76	A	408	ILE	0	-0.091	0.071	14.718	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	409	LEU	0	0.066	-0.106	16.885	0.060	0.060	0.000	0.000	0.000	0.000
78	A	409	LEU	0	-0.110	0.082	16.651	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	410	ARG	0	0.115	-0.079	18.527	0.027	0.027	0.000	0.000	0.000	0.000
80	A	410	ARG	1	0.710	0.973	21.887	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	411	LYS	0	0.017	-0.109	18.575	0.003	0.003	0.000	0.000	0.000	0.000
82	A	411	LYS	1	0.851	1.044	17.855	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	412	GLU	0	0.022	-0.123	15.359	0.022	0.022	0.000	0.000	0.000	0.000
84	A	412	GLU	-1	-0.964	-0.818	15.764	0.304	0.304	0.000	0.000	0.000	0.000
85	A	413	GLU	0	0.152	-0.088	14.128	0.051	0.051	0.000	0.000	0.000	0.000
86	A	413	GLU	-1	-1.059	-0.873	13.304	0.406	0.406	0.000	0.000	0.000	0.000
87	A	414	ASP	0	0.185	-0.087	11.350	0.053	0.053	0.000	0.000	0.000	0.000
88	A	414	ASP	-1	-0.906	-0.787	9.727	1.568	1.568	0.000	0.000	0.000	0.000
89	A	415	PRO	0	-0.004	-0.109	6.489	0.043	0.043	0.000	0.000	0.000	0.000
90	A	416	LYS	0	0.034	-0.045	7.236	0.647	0.647	0.000	0.000	0.000	0.000
91	A	416	LYS	1	0.854	1.088	5.910	-2.811	-2.811	0.000	0.000	0.000	0.000
92	A	417	THR	0	-0.068	-0.099	8.170	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	417	THR	0	-0.014	0.069	12.003	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	418	ALA	0	0.120	-0.076	9.566	-0.295	-0.295	0.000	0.000	0.000	0.000
95	A	418	ALA	0	-0.108	0.097	8.944	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	419	SER	0	0.074	-0.048	10.358	0.057	0.057	0.000	0.000	0.000	0.000
97	A	419	SER	0	-0.027	0.048	13.802	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	420	GLN	0	0.125	-0.083	10.123	0.054	0.054	0.000	0.000	0.000	0.000
99	A	420	GLN	0	-0.070	0.104	10.477	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	421	SER	0	0.063	-0.057	10.477	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	421	SER	0	-0.037	0.053	14.531	0.029	0.029	0.000	0.000	0.000	0.000
102	A	422	LEU	0	0.057	-0.131	11.918	-0.173	-0.173	0.000	0.000	0.000	0.000
103	A	422	LEU	0	-0.075	0.152	11.091	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	423	LEU	0	0.115	-0.093	7.399	0.017	0.017	0.000	0.000	0.000	0.000
105	A	423	LEU	0	-0.054	0.126	5.560	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	424	VAL	0	0.081	-0.098	7.515	-0.515	-0.515	0.000	0.000	0.000	0.000
107	A	424	VAL	0	-0.080	0.099	9.630	0.011	0.011	0.000	0.000	0.000	0.000
108	A	425	ASN	0	0.072	-0.074	9.325	-0.197	-0.197	0.000	0.000	0.000	0.000
109	A	425	ASN	0	-0.114	0.056	12.269	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	426	LEU	0	0.083	-0.113	8.881	-0.124	-0.124	0.000	0.000	0.000	0.000
111	A	426	LEU	0	-0.068	0.110	8.058	0.033	0.033	0.000	0.000	0.000	0.000
112	A	427	ARG	0	0.096	-0.085	6.242	0.118	0.118	0.000	0.000	0.000	0.000
113	A	427	ARG	1	0.877	1.063	3.267	4.181	4.348	0.021	-0.008	-0.181	0.001
114	A	428	ALA	0	0.072	-0.081	6.948	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	428	ALA	0	-0.068	0.109	11.285	0.036	0.036	0.000	0.000	0.000	0.000
116	A	429	MET	0	0.070	-0.115	10.407	0.008	0.008	0.000	0.000	0.000	0.000
117	A	429	MET	0	-0.118	0.090	11.253	0.059	0.059	0.000	0.000	0.000	0.000
118	A	430	GLN	0	0.140	-0.080	7.912	0.204	0.204	0.000	0.000	0.000	0.000
119	A	430	GLN	0	-0.080	0.100	4.222	0.673	0.843	-0.001	-0.128	-0.042	0.000
120	A	431	ASN	0	0.087	-0.092	9.281	0.103	0.103	0.000	0.000	0.000	0.000
121	A	431	ASN	0	-0.110	0.062	8.082	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	432	PHE	0	0.108	-0.079	10.410	0.075	0.075	0.000	0.000	0.000	0.000
123	A	432	PHE	0	-0.081	0.093	14.232	0.014	0.014	0.000	0.000	0.000	0.000
124	A	433	LEU	0	0.053	-0.126	12.907	0.060	0.060	0.000	0.000	0.000	0.000
125	A	433	LEU	0	-0.081	0.109	12.222	0.012	0.012	0.000	0.000	0.000	0.000
126	A	434	GLN	0	0.029	-0.091	12.073	0.096	0.096	0.000	0.000	0.000	0.000
127	A	434	GLN	0	-0.103	0.075	8.415	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	435	LEU	0	0.008	-0.114	13.236	0.018	0.018	0.000	0.000	0.000	0.000
129	A	435	LEU	0	-0.041	0.117	15.524	0.005	0.005	0.000	0.000	0.000	0.000
130	A	436	PRO	0	0.014	-0.093	16.569	0.039	0.039	0.000	0.000	0.000	0.000
131	A	437	GLU	0	0.149	-0.001	19.701	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	437	GLU	-1	-0.972	-0.835	21.210	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	438	ALA	0	0.089	-0.092	21.422	0.002	0.002	0.000	0.000	0.000	0.000
134	A	438	ALA	0	-0.077	0.095	24.806	0.001	0.001	0.000	0.000	0.000	0.000
135	A	439	GLU	0	0.043	-0.137	21.968	0.018	0.018	0.000	0.000	0.000	0.000
136	A	439	GLU	-1	-0.987	-0.847	20.983	-0.274	-0.274	0.000	0.000	0.000	0.000
137	A	440	ARG	0	0.064	-0.114	20.274	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	440	ARG	1	0.741	1.011	17.016	0.197	0.197	0.000	0.000	0.000	0.000
139	A	441	ASP	0	0.167	-0.096	21.206	0.000	0.000	0.000	0.000	0.000	0.000
140	A	441	ASP	-1	-0.924	-0.773	24.212	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	442	ARG	0	0.071	-0.094	24.675	0.014	0.014	0.000	0.000	0.000	0.000
142	A	442	ARG	1	0.857	1.066	24.653	0.170	0.170	0.000	0.000	0.000	0.000
143	A	443	ILE	0	0.060	-0.074	22.676	0.015	0.015	0.000	0.000	0.000	0.000
144	A	443	ILE	0	-0.091	0.079	20.473	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	444	TYR	0	0.028	-0.138	24.098	0.000	0.000	0.000	0.000	0.000	0.000
146	A	444	TYR	0	-0.080	0.043	19.564	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	445	GLN	0	0.019	-0.101	25.012	0.008	0.008	0.000	0.000	0.000	0.000
148	A	445	GLN	0	-0.054	0.105	28.066	0.006	0.006	0.000	0.000	0.000	0.000
149	A	446	ASP	0	0.192	-0.066	27.883	0.012	0.012	0.000	0.000	0.000	0.000
150	A	446	ASP	-1	-1.050	-0.854	27.485	-0.137	-0.137	0.000	0.000	0.000	0.000
151	A	447	GLU	0	0.040	-0.134	25.801	0.007	0.007	0.000	0.000	0.000	0.000
152	A	447	GLU	-1	-0.929	-0.842	24.417	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	448	ARG	0	0.079	-0.098	27.265	0.005	0.005	0.000	0.000	0.000	0.000
154	A	448	ARG	1	0.848	1.061	28.278	0.069	0.069	0.000	0.000	0.000	0.000
155	A	449	GLU	0	0.028	-0.157	29.477	0.010	0.010	0.000	0.000	0.000	0.000
156	A	449	GLU	-1	-0.991	-0.814	32.045	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	450	ARG	0	0.045	-0.125	30.449	0.009	0.009	0.000	0.000	0.000	0.000
158	A	450	ARG	1	0.828	1.055	26.798	0.147	0.147	0.000	0.000	0.000	0.000
159	A	451	SER	0	0.023	-0.073	29.742	0.004	0.004	0.000	0.000	0.000	0.000
160	A	451	SER	0	-0.077	0.045	28.770	0.000	0.000	0.000	0.000	0.000	0.000
161	A	452	LEU	0	0.027	-0.099	30.747	0.005	0.005	0.000	0.000	0.000	0.000
162	A	452	LEU	0	-0.113	0.099	34.011	0.001	0.001	0.000	0.000	0.000	0.000
163	A	453	ARG	0	-0.097	-0.134	33.954	0.007	0.007	0.000	0.000	0.000	0.000
164	A	453	ARG	1	0.967	1.000	34.433	0.080	0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:370:GLU)