FMO DATABASE

FMODB ID: 2NGNR

Calculation Name: 4F82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F82

Chain ID: A

ChEMBL ID:

UniProt ID: B4E5Y6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1652390.015226
FMO2-HF: Nuclear repulsion	1587574.078785
FMO2-HF: Total energy	-64815.936441
FMO2-MP2: Total energy	-65000.377058

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-2.349	1.387	0.22	-1.528	-2.429	-0.005

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.024

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	0	HIS	0	-0.028	-0.009	3.863	0.551	2.100	-0.018	-0.772	-0.759	0.001
4	A	1	MET	0	-0.037	-0.015	6.154	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	2	ILE	0	-0.020	0.002	8.577	-0.179	-0.179	0.000	0.000	0.000	0.000
6	A	3	GLN	0	-0.015	-0.016	11.647	0.036	0.036	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.000	-0.010	14.894	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	5	GLY	0	-0.039	-0.020	18.610	0.006	0.006	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.843	-0.914	13.751	0.019	0.019	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.044	-0.031	16.291	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.015	0.002	14.294	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.018	0.026	9.936	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.818	-0.913	12.197	-0.614	-0.614	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.035	-0.019	10.145	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.019	-0.005	11.812	0.121	0.121	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.010	0.008	13.167	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	14	PHE	0	-0.014	-0.018	15.596	0.014	0.014	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.805	-0.908	18.751	-0.150	-0.150	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.051	-0.025	21.933	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.025	-0.008	24.756	0.016	0.016	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.961	-0.992	27.955	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.799	-0.885	31.232	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.034	-0.029	32.573	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.893	0.929	28.348	0.146	0.146	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.862	-0.920	32.435	-0.162	-0.162	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.056	-0.031	30.273	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	24	CYS	0	-0.074	-0.023	28.246	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.036	-0.015	27.311	0.009	0.009	0.000	0.000	0.000	0.000
29	A	26	LEU	0	-0.007	0.003	28.809	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.006	0.003	27.317	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.051	-0.020	21.908	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	29	ASN	0	0.020	0.009	22.953	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.003	0.003	18.669	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.064	-0.029	18.401	0.037	0.037	0.000	0.000	0.000	0.000
35	A	32	SER	0	0.042	0.022	16.616	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.047	0.008	13.594	0.071	0.071	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.840	0.895	15.519	0.450	0.450	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.873	-0.947	18.064	-0.358	-0.358	0.000	0.000	0.000	0.000
39	A	36	GLN	0	-0.040	-0.001	20.098	0.069	0.069	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.009	0.011	19.094	0.036	0.036	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.016	-0.004	21.737	0.028	0.028	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.062	-0.033	23.742	0.009	0.009	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.791	0.895	24.350	0.196	0.196	0.000	0.000	0.000	0.000
44	A	41	ARG	1	0.886	0.943	25.266	0.026	0.026	0.000	0.000	0.000	0.000
45	A	42	VAL	0	-0.015	-0.008	21.168	0.005	0.005	0.000	0.000	0.000	0.000
46	A	43	VAL	0	0.011	0.011	22.591	0.012	0.012	0.000	0.000	0.000	0.000
47	A	44	ILE	0	0.003	-0.001	16.470	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	45	PHE	0	0.041	0.014	18.742	0.036	0.036	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.025	0.031	15.359	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.016	-0.036	16.413	0.056	0.056	0.000	0.000	0.000	0.000
51	A	48	PRO	0	-0.007	-0.016	15.255	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.012	-0.009	16.286	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.052	0.030	18.750	0.008	0.008	0.000	0.000	0.000	0.000
54	A	51	PHE	0	-0.011	-0.013	21.718	0.014	0.014	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.057	-0.017	21.001	0.019	0.019	0.000	0.000	0.000	0.000
56	A	53	PRO	0	0.049	0.009	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	54	THR	0	0.032	0.025	23.796	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	55	CYS	0	-0.076	-0.018	20.609	0.004	0.004	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.016	0.019	23.558	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.008	-0.001	26.748	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.010	-0.001	27.317	0.005	0.005	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.026	-0.009	20.167	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	VAL	0	0.039	0.017	23.783	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.027	0.016	26.009	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.091	0.064	28.820	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.040	-0.047	23.452	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	64	VAL	0	-0.023	-0.012	28.186	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.988	-0.999	30.736	0.028	0.028	0.000	0.000	0.000	0.000
69	A	66	HIS	0	-0.046	-0.020	30.391	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.002	0.007	30.600	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.898	-0.960	31.714	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.025	-0.019	34.041	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.008	0.002	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.932	0.970	30.968	0.056	0.056	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.038	-0.005	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.047	-0.019	32.429	0.000	0.000	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.017	-0.009	32.705	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	ILE	0	-0.072	-0.023	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.826	-0.914	27.565	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.847	-0.909	24.499	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	78	ILE	0	0.023	0.019	24.400	0.009	0.009	0.000	0.000	0.000	0.000
82	A	79	TRP	0	-0.058	-0.045	17.098	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	80	CYS	0	-0.006	0.006	20.401	0.027	0.027	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.016	0.000	13.722	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	82	SER	0	0.008	-0.025	15.425	0.092	0.092	0.000	0.000	0.000	0.000
86	A	83	VAL	0	-0.033	0.007	10.724	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	84	ASN	0	0.010	0.015	13.624	0.087	0.087	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.790	-0.904	16.448	-0.218	-0.218	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.041	-0.006	18.036	0.034	0.034	0.000	0.000	0.000	0.000
90	A	87	PHE	0	0.006	0.010	20.787	0.021	0.021	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.010	-0.005	21.110	0.024	0.024	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.015	-0.006	18.773	0.033	0.033	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.041	0.020	22.418	0.012	0.012	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.051	-0.027	25.560	0.011	0.011	0.000	0.000	0.000	0.000
95	A	92	TRP	0	0.021	0.011	21.495	0.012	0.012	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.031	0.009	25.996	0.010	0.010	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.907	0.958	27.246	0.087	0.087	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.908	-0.946	29.623	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.085	-0.049	26.566	0.008	0.008	0.000	0.000	0.000	0.000
100	A	97	HIS	0	-0.037	-0.011	30.612	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.008	-0.004	26.955	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.041	0.027	29.628	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	100	GLY	0	-0.028	-0.016	30.260	0.007	0.007	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.885	0.948	30.226	0.033	0.033	0.000	0.000	0.000	0.000
105	A	102	VAL	0	0.007	-0.003	24.310	0.004	0.004	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.815	0.901	22.918	0.192	0.192	0.000	0.000	0.000	0.000
107	A	104	MET	0	-0.010	-0.008	21.931	0.012	0.012	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.014	-0.001	17.844	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.005	0.000	17.064	0.019	0.019	0.000	0.000	0.000	0.000
110	A	107	ASP	-1	-0.683	-0.852	10.267	-0.748	-0.748	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.019	-0.016	11.949	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.022	-0.010	9.901	0.079	0.079	0.000	0.000	0.000	0.000
113	A	110	ALA	0	-0.051	-0.023	7.534	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.017	0.014	6.278	-0.217	-0.217	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.059	0.014	6.557	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.045	-0.033	8.049	0.127	0.127	0.000	0.000	0.000	0.000
117	A	114	HIS	0	-0.023	-0.034	2.817	-1.371	0.637	0.240	-0.734	-1.515	-0.006
118	A	115	ALA	0	-0.031	0.000	4.535	0.345	0.437	-0.001	-0.017	-0.074	0.000
119	A	116	LEU	0	-0.019	-0.007	6.169	0.301	0.301	0.000	0.000	0.000	0.000
120	A	117	GLY	0	0.043	0.033	5.046	0.137	0.137	0.000	0.000	0.000	0.000
121	A	118	LEU	0	-0.048	-0.021	6.124	0.333	0.333	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.010	-0.006	4.766	-0.375	-0.288	-0.001	-0.005	-0.081	0.000
123	A	120	GLN	0	-0.048	-0.036	7.682	0.261	0.261	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.789	-0.877	9.208	0.660	0.660	0.000	0.000	0.000	0.000
125	A	122	LEU	0	-0.063	-0.034	10.711	-0.095	-0.095	0.000	0.000	0.000	0.000
126	A	123	SER	0	0.031	-0.036	12.917	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.040	-0.002	15.423	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	125	ARG	1	0.896	0.948	17.873	-0.381	-0.381	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.012	0.009	18.900	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.066	-0.031	16.514	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.024	0.028	13.534	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.001	0.007	7.152	0.051	0.051	0.000	0.000	0.000	0.000
133	A	130	ARG	1	0.876	0.940	10.503	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	131	SER	0	0.061	0.007	10.190	0.201	0.201	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.007	0.010	10.283	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.866	0.923	13.083	-0.316	-0.316	0.000	0.000	0.000	0.000
137	A	134	TYR	0	0.000	0.014	13.029	0.025	0.025	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.027	0.010	17.089	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	136	MET	0	-0.015	0.004	14.203	0.040	0.040	0.000	0.000	0.000	0.000
140	A	137	VAL	0	0.020	0.028	19.302	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.016	-0.002	17.818	0.005	0.005	0.000	0.000	0.000	0.000
142	A	139	ASP	-1	-0.796	-0.914	21.650	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	140	GLY	0	-0.001	0.009	23.613	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.019	-0.004	20.326	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.035	-0.013	18.779	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.042	0.022	15.677	0.007	0.007	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.894	0.943	19.047	0.052	0.052	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.024	0.012	21.410	0.012	0.012	0.000	0.000	0.000	0.000
149	A	146	LEU	0	0.014	-0.005	14.259	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.002	0.017	18.747	0.014	0.014	0.000	0.000	0.000	0.000
151	A	148	VAL	0	0.011	-0.011	13.002	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	149	GLU	-1	-0.744	-0.838	16.415	0.237	0.237	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.012	0.007	15.686	0.079	0.079	0.000	0.000	0.000	0.000
154	A	151	PRO	0	0.048	0.001	13.873	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.089	-0.046	16.549	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.875	0.952	19.497	-0.301	-0.301	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.083	-0.062	20.663	0.011	0.011	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.874	-0.937	22.898	0.211	0.211	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.021	-0.013	20.461	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.052	-0.038	20.048	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.793	-0.869	22.109	0.095	0.095	0.000	0.000	0.000	0.000
162	A	159	ALA	0	0.031	0.008	25.392	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.017	0.012	27.447	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	161	SER	0	-0.024	-0.045	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.002	0.020	23.737	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.011	-0.007	26.555	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	164	ALA	0	-0.060	-0.026	30.112	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.061	-0.048	26.635	0.001	0.001	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.044	0.002	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	167	THR	0	-0.023	-0.031	28.087	0.002	0.002	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.023	0.007	30.672	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)