FMO DATABASE

FMODB ID: 664JZ

Calculation Name: 4PON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PON

Chain ID: A

ChEMBL ID:

UniProt ID: E0TY72

Base Structure: X-ray

Registration Date: 2023-03-14

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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1730580.912016
FMO2-HF: Nuclear repulsion	1664436.25955
FMO2-HF: Total energy	-66144.652466
FMO2-MP2: Total energy	-66338.212784

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:1:MET)

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

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.
-14.974	-13.128	9.599	-4.334	-7.11	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

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 : -0.028

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	3	LEU	0	0.027	0.021	3.507	-1.300	1.207	0.001	-1.123	-1.384	-0.002
4	A	4	LYS	1	0.876	0.926	2.516	-4.100	-2.342	1.018	-1.256	-1.520	-0.017
5	A	5	LYS	1	0.980	0.993	2.271	-8.239	-10.970	8.581	-1.919	-3.931	0.021
6	A	6	ILE	0	0.088	0.044	4.563	-0.008	0.047	-0.001	-0.012	-0.043	0.000
7	A	7	LEU	0	0.066	0.044	8.253	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.037	-0.016	6.883	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.025	0.022	7.983	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.001	-0.020	9.705	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.963	0.978	12.401	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.859	-0.917	11.160	-1.129	-1.129	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.010	-0.001	13.549	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.010	0.001	15.764	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.926	0.963	15.084	0.348	0.348	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.061	-0.019	16.766	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.012	0.012	19.686	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.041	-0.015	21.997	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.009	-0.009	22.584	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.956	-0.983	24.888	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.035	-0.016	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.861	-0.923	27.122	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.025	-0.015	29.260	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.013	0.001	24.389	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.007	-0.023	25.831	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.767	-0.866	23.344	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	-0.007	24.366	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.033	-0.014	22.307	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.002	0.028	23.121	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.020	0.009	23.490	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.034	-0.041	20.211	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.095	0.059	23.349	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.102	-0.057	18.364	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.924	17.484	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.017	-0.042	20.023	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.010	0.007	21.984	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.023	-0.008	16.822	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.003	-0.005	20.435	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.040	0.017	22.697	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.960	-0.985	20.842	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.104	-0.042	20.194	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.012	0.014	23.058	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.040	0.025	26.530	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-1.001	-1.030	28.352	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.024	-0.010	31.861	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.033	0.039	29.892	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.064	-0.066	30.198	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.005	0.009	25.995	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.000	-0.007	28.753	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.036	0.015	27.642	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.060	-0.028	28.098	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.743	-0.875	26.894	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.011	-0.015	29.575	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.052	-0.023	27.384	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.899	-0.951	31.604	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.004	-0.014	31.035	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.012	0.025	27.576	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.023	0.009	28.882	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.031	-0.012	31.264	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.052	0.014	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.009	0.004	26.707	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.948	0.965	28.033	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.988	-0.984	29.858	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.874	0.948	21.725	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.047	-0.024	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.038	0.021	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.936	-0.986	31.862	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.036	-0.008	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.023	-0.024	24.784	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.018	0.022	30.611	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	-0.011	33.623	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.910	0.984	27.887	0.051	0.051	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.022	-0.016	28.683	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.019	0.023	31.640	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	0.000	29.752	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.014	-0.015	32.284	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.008	0.003	32.593	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.905	0.949	33.197	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.019	0.021	31.525	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.074	0.025	26.186	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.833	-0.900	30.598	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.804	0.888	33.229	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.078	0.049	28.873	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.014	-0.007	33.520	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.894	0.939	36.263	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.087	-0.047	35.355	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.003	0.010	31.960	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.056	0.041	36.304	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.051	0.031	38.245	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.900	-0.947	39.386	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.058	-0.051	34.292	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.068	-0.033	34.774	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.001	-0.004	34.785	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.915	0.946	33.310	0.078	0.078	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.044	-0.003	28.151	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.048	0.019	26.213	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.031	-0.002	22.224	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.014	-0.010	23.077	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.008	0.017	18.176	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.010	0.000	20.262	0.025	0.025	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.012	-0.015	16.788	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.022	-0.017	18.957	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.034	0.020	19.087	0.010	0.010	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.021	-0.010	29.758	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.080	0.037	28.022	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.018	0.006	29.073	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	118	SER	0	-0.051	-0.045	30.823	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.028	0.009	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	ILE	0	0.025	0.028	28.389	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.953	0.983	29.878	0.048	0.048	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.030	-0.009	28.611	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.004	0.002	25.099	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.911	-0.961	28.536	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.021	-0.015	31.927	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.016	0.018	26.335	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.052	0.030	27.457	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	128	SER	0	-0.090	-0.035	30.660	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	ILE	0	-0.016	-0.008	32.147	0.003	0.003	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.052	0.003	25.097	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.956	1.005	27.591	0.177	0.177	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.897	-0.968	29.791	-0.140	-0.140	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.979	-0.998	25.896	-0.226	-0.226	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.032	0.004	25.283	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.015	-0.019	18.509	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.016	-0.008	22.381	0.016	0.016	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.012	-0.007	15.891	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.026	-0.019	18.449	0.036	0.036	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.002	-0.006	13.442	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.019	-0.012	15.637	0.049	0.049	0.000	0.000	0.000	0.000
130	A	141	TYR	0	-0.016	-0.019	12.983	0.005	0.005	0.000	0.000	0.000	0.000
131	A	142	HIS	0	-0.009	-0.003	16.261	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.030	0.029	17.173	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	152	ASN	0	0.044	0.020	24.466	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.882	-0.958	26.120	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	154	VAL	0	-0.009	0.003	23.775	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.011	0.007	20.338	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.866	-0.936	23.851	-0.128	-0.128	0.000	0.000	0.000	0.000
138	A	157	PHE	0	-0.028	-0.026	27.216	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.040	-0.025	23.779	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.877	0.928	22.810	0.162	0.162	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.049	-0.031	26.104	0.005	0.005	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.021	0.023	26.327	0.009	0.009	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.836	-0.911	29.443	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.031	0.009	28.986	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.098	-0.068	29.956	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	165	ALA	0	0.010	0.011	31.630	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.000	-0.008	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.829	0.919	22.890	0.292	0.292	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.023	0.010	21.267	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	169	LEU	0	-0.028	0.003	15.086	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.005	-0.013	16.102	0.014	0.014	0.000	0.000	0.000	0.000
152	A	171	TYR	0	-0.035	-0.029	6.250	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.062	0.013	10.163	0.084	0.084	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.070	-0.021	3.971	-0.335	-0.127	0.001	-0.024	-0.184	0.000
155	A	174	ILE	0	0.067	0.023	8.936	0.153	0.153	0.000	0.000	0.000	0.000
156	A	175	ASN	0	-0.014	-0.002	8.776	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	176	GLN	0	-0.041	-0.011	4.638	0.283	0.332	-0.001	0.000	-0.048	0.000
158	A	177	GLN	0	-0.028	-0.031	10.025	0.004	0.004	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.017	-0.023	9.290	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.900	-0.932	13.465	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	180	PRO	0	-0.019	0.004	9.443	0.025	0.025	0.000	0.000	0.000	0.000
162	A	181	PRO	0	0.001	-0.001	10.209	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	182	PHE	0	-0.054	-0.026	11.024	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	183	ILE	0	-0.040	-0.018	10.895	0.045	0.045	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.012	-0.001	14.362	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.020	-0.005	16.858	0.017	0.017	0.000	0.000	0.000	0.000
167	A	186	ILE	0	-0.002	-0.006	18.773	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.835	-0.901	22.435	-0.278	-0.278	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.843	0.913	24.038	0.132	0.132	0.000	0.000	0.000	0.000
170	A	189	LYS	1	0.894	0.960	27.788	0.179	0.179	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.041	0.028	29.748	0.010	0.010	0.000	0.000	0.000	0.000
172	A	191	GLN	0	-0.036	-0.009	32.859	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:1:MET)