FMO DATABASE

FMODB ID: 9LNL2

Calculation Name: 4MO0-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q57902

Base Structure: X-ray

Registration Date: 2025-07-11

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-526953.212594
FMO2-HF: Nuclear repulsion	495039.507821
FMO2-HF: Total energy	-31913.704773
FMO2-MP2: Total energy	-32005.049893

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(A:24:GLU)

Summations of interaction energy for fragment #1(A:24: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.
5.7	7.276	-0.011	-0.861	-0.704	0.004

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.160 / q_NPA : 0.038

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	25	GLN	0	-0.057	0.102	4.610	0.341	0.587	-0.001	-0.118	-0.127	0.000
5	A	26	LYS	0	0.066	-0.112	3.808	-0.911	0.282	-0.009	-0.691	-0.493	0.004
6	A	26	LYS	1	0.776	1.041	4.207	4.527	4.664	-0.001	-0.052	-0.084	0.000
7	A	27	ILE	0	0.127	-0.109	6.241	0.124	0.124	0.000	0.000	0.000	0.000
8	A	27	ILE	0	-0.077	0.127	8.088	0.036	0.036	0.000	0.000	0.000	0.000
9	A	28	LYS	0	0.082	-0.103	9.622	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.764	1.026	9.345	1.513	1.513	0.000	0.000	0.000	0.000
11	A	29	ILE	0	0.140	-0.090	12.727	0.073	0.073	0.000	0.000	0.000	0.000
12	A	29	ILE	0	-0.106	0.116	14.168	0.013	0.013	0.000	0.000	0.000	0.000
13	A	30	TYR	0	0.035	-0.109	16.047	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.134	0.060	16.121	0.017	0.017	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.063	-0.084	19.221	0.024	0.024	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.099	0.111	23.262	0.003	0.003	0.000	0.000	0.000	0.000
17	A	32	THR	0	0.032	-0.070	22.841	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	32	THR	0	-0.018	0.065	22.886	0.000	0.000	0.000	0.000	0.000	0.000
19	A	33	LYS	0	0.149	-0.091	24.668	0.019	0.019	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.855	1.083	29.137	0.118	0.118	0.000	0.000	0.000	0.000
21	A	34	ARG	0	0.113	-0.081	28.322	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	34	ARG	1	0.794	1.030	24.929	0.138	0.138	0.000	0.000	0.000	0.000
23	A	35	ARG	0	0.187	-0.087	29.264	0.009	0.009	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.840	1.095	32.213	0.122	0.122	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.032	-0.132	32.653	0.002	0.002	0.000	0.000	0.000	0.000
26	A	36	PHE	0	-0.014	0.127	35.544	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.039	-0.076	31.624	0.009	0.009	0.000	0.000	0.000	0.000
28	A	38	LYS	0	0.046	-0.023	31.465	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.928	1.086	31.791	0.064	0.064	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.149	-0.115	28.455	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.125	0.119	27.054	0.001	0.001	0.000	0.000	0.000	0.000
32	A	40	MET	0	-0.010	-0.126	25.370	0.020	0.020	0.000	0.000	0.000	0.000
33	A	40	MET	0	-0.060	0.101	24.666	0.005	0.005	0.000	0.000	0.000	0.000
34	A	41	THR	0	0.048	-0.058	22.338	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.071	0.039	20.269	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.083	-0.121	19.455	0.045	0.045	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.084	0.122	17.666	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.106	-0.097	15.793	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.087	0.111	14.488	0.012	0.012	0.000	0.000	0.000	0.000
40	A	44	GLU	0	0.052	-0.107	13.527	0.100	0.100	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.943	-0.828	13.194	-0.638	-0.638	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.045	-0.092	9.525	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.060	0.007	8.224	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.084	0.069	10.569	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	47	ASP	0	0.137	-0.098	8.688	-0.369	-0.369	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.913	-0.785	7.646	1.449	1.449	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.003	-0.053	9.606	0.144	0.144	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.055	0.030	13.269	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.033	-0.079	12.036	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.049	0.050	11.142	0.029	0.029	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.010	-0.104	11.817	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.067	0.092	10.459	0.043	0.043	0.000	0.000	0.000	0.000
53	A	51	ILE	0	0.101	-0.110	12.885	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	51	ILE	0	-0.135	0.093	10.280	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	52	ASP	0	0.073	-0.094	14.294	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	52	ASP	-1	-0.900	-0.799	18.999	0.250	0.250	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.095	-0.141	17.551	0.000	0.000	0.000	0.000	0.000	0.000
58	A	53	LEU	0	-0.055	0.132	14.611	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	54	LYS	0	0.089	-0.070	18.194	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.868	1.047	21.468	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	55	GLU	0	0.090	-0.121	21.331	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	55	GLU	-1	-0.958	-0.823	20.742	0.214	0.214	0.000	0.000	0.000	0.000
63	A	56	LEU	0	0.051	-0.124	17.883	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	56	LEU	0	-0.060	0.123	15.182	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	57	ALA	0	0.095	-0.103	19.305	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	57	ALA	0	-0.061	0.104	21.108	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	58	LYS	0	0.056	-0.097	21.541	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	58	LYS	1	0.874	1.075	24.479	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	59	LYS	0	0.086	-0.108	22.117	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	59	LYS	1	0.834	1.058	20.709	-0.241	-0.241	0.000	0.000	0.000	0.000
71	A	60	LEU	0	0.102	-0.094	21.189	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	60	LEU	0	-0.109	0.086	17.758	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	61	LYS	0	0.081	-0.110	22.242	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	61	LYS	1	0.784	1.039	24.840	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	62	ASP	0	0.064	-0.102	25.674	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	62	ASP	-1	-0.980	-0.840	26.425	0.093	0.093	0.000	0.000	0.000	0.000
77	A	63	ILE	0	0.015	-0.096	24.134	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	63	ILE	0	-0.111	0.083	22.852	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	64	CYS	0	0.100	-0.105	25.564	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	64	CYS	0	-0.315	0.163	24.763	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	65	ALA	0	0.135	-0.090	26.645	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	65	ALA	0	-0.078	0.135	30.713	0.000	0.000	0.000	0.000	0.000	0.000
83	A	66	CYS	0	-0.015	-0.143	28.420	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	67	GLY	0	0.044	-0.087	28.538	0.010	0.010	0.000	0.000	0.000	0.000
85	A	68	GLY	0	0.082	-0.016	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	69	THR	0	-0.084	-0.020	24.485	0.019	0.019	0.000	0.000	0.000	0.000
87	A	69	THR	0	0.018	0.068	25.485	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	70	VAL	0	0.117	-0.095	21.154	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	70	VAL	0	-0.076	0.149	19.735	0.005	0.005	0.000	0.000	0.000	0.000
90	A	71	LYS	0	0.062	-0.101	20.911	0.017	0.017	0.000	0.000	0.000	0.000
91	A	71	LYS	1	0.828	1.076	21.831	0.140	0.140	0.000	0.000	0.000	0.000
92	A	72	ASP	0	0.118	-0.042	19.931	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	72	ASP	-1	-1.044	-0.908	19.169	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	73	ASN	0	0.110	-0.058	15.342	0.047	0.047	0.000	0.000	0.000	0.000
95	A	73	ASN	0	-0.097	0.072	14.378	0.053	0.053	0.000	0.000	0.000	0.000
96	A	74	THR	0	0.044	-0.103	15.085	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	74	THR	0	-0.052	0.040	16.007	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	75	ILE	0	0.087	-0.075	17.231	0.036	0.036	0.000	0.000	0.000	0.000
99	A	75	ILE	0	-0.077	0.105	17.167	0.003	0.003	0.000	0.000	0.000	0.000
100	A	76	GLU	0	0.072	-0.123	19.444	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	76	GLU	-1	-0.904	-0.801	21.638	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	77	LEU	0	0.040	-0.137	22.314	0.025	0.025	0.000	0.000	0.000	0.000
103	A	77	LEU	0	-0.044	0.132	21.362	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	78	GLN	0	0.140	-0.089	24.377	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	78	GLN	0	-0.121	0.090	28.255	0.009	0.009	0.000	0.000	0.000	0.000
106	A	79	GLY	0	-0.022	-0.107	27.779	0.012	0.012	0.000	0.000	0.000	0.000
107	A	80	ASP	0	0.131	-0.004	25.215	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	80	ASP	-1	-0.958	-0.829	24.500	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	81	HIS	0	-0.030	-0.135	23.875	0.007	0.007	0.000	0.000	0.000	0.000
110	A	81	HIS	0	-0.022	0.112	23.349	0.007	0.007	0.000	0.000	0.000	0.000
111	A	82	ARG	0	0.197	-0.079	20.093	0.025	0.025	0.000	0.000	0.000	0.000
112	A	82	ARG	1	0.797	1.043	19.854	0.213	0.213	0.000	0.000	0.000	0.000
113	A	83	LYS	0	0.113	-0.062	19.332	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	83	LYS	1	0.915	1.065	21.367	0.118	0.118	0.000	0.000	0.000	0.000
115	A	84	LYS	0	0.086	-0.073	20.360	0.012	0.012	0.000	0.000	0.000	0.000
116	A	84	LYS	1	0.793	1.028	23.075	0.029	0.029	0.000	0.000	0.000	0.000
117	A	85	VAL	0	0.126	-0.050	19.161	0.036	0.036	0.000	0.000	0.000	0.000
118	A	85	VAL	0	-0.075	0.085	17.025	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	86	ALA	0	0.162	-0.093	15.765	0.046	0.046	0.000	0.000	0.000	0.000
120	A	86	ALA	0	-0.096	0.107	16.070	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	87	GLU	0	0.050	-0.101	16.150	0.038	0.038	0.000	0.000	0.000	0.000
122	A	87	GLU	-1	-1.016	-0.878	19.586	0.020	0.020	0.000	0.000	0.000	0.000
123	A	88	GLU	0	0.102	-0.112	18.557	0.038	0.038	0.000	0.000	0.000	0.000
124	A	88	GLU	-1	-0.938	-0.826	19.423	0.158	0.158	0.000	0.000	0.000	0.000
125	A	89	LEU	0	0.029	-0.118	14.596	0.054	0.054	0.000	0.000	0.000	0.000
126	A	89	LEU	0	-0.093	0.088	13.119	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	90	VAL	0	0.155	-0.062	14.200	0.106	0.106	0.000	0.000	0.000	0.000
128	A	90	VAL	0	-0.103	0.089	13.780	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	91	LYS	0	0.100	-0.087	15.217	0.068	0.068	0.000	0.000	0.000	0.000
130	A	91	LYS	1	0.776	1.046	19.510	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	92	MET	0	-0.054	-0.149	16.776	0.014	0.014	0.000	0.000	0.000	0.000
132	A	92	MET	0	-0.103	0.079	15.897	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	93	GLY	0	0.019	-0.076	14.338	0.051	0.051	0.000	0.000	0.000	0.000
134	A	94	PHE	0	0.044	0.000	10.525	0.232	0.232	0.000	0.000	0.000	0.000
135	A	94	PHE	0	-0.115	0.083	9.859	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	95	SER	0	0.135	-0.058	8.283	-0.188	-0.188	0.000	0.000	0.000	0.000
137	A	95	SER	0	-0.029	0.075	7.523	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	96	ARG	0	0.150	-0.056	9.618	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	96	ARG	1	0.878	1.062	12.682	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	97	ASP	0	0.051	-0.145	9.406	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	97	ASP	-1	-1.015	-0.828	8.716	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	98	SER	0	-0.010	-0.085	6.469	-0.382	-0.382	0.000	0.000	0.000	0.000
143	A	98	SER	0	-0.071	0.057	5.696	0.213	0.213	0.000	0.000	0.000	0.000
144	A	99	ILE	0	0.088	-0.108	7.174	-0.340	-0.340	0.000	0.000	0.000	0.000
145	A	99	ILE	0	-0.106	0.103	10.141	0.008	0.008	0.000	0.000	0.000	0.000
146	A	100	GLU	0	0.097	-0.104	10.530	0.050	0.050	0.000	0.000	0.000	0.000
147	A	100	GLU	-1	-0.956	-0.816	11.578	-0.993	-0.993	0.000	0.000	0.000	0.000
148	A	101	ILE	0	0.042	-0.113	12.822	0.004	0.004	0.000	0.000	0.000	0.000
149	A	101	ILE	0	-0.103	0.086	16.182	0.015	0.015	0.000	0.000	0.000	0.000
150	A	102	ARG	0	-0.089	-0.133	16.442	0.021	0.021	0.000	0.000	0.000	0.000
151	A	102	ARG	1	0.998	1.003	14.018	0.689	0.689	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)