FMO DATABASE

FMODB ID: ZYZMN

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	OptHSide
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	-1731036.726194
FMO2-HF: Nuclear repulsion	1664891.340638
FMO2-HF: Total energy	-66145.385556
FMO2-MP2: Total energy	-66338.980787

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.
-15.139	-14.766	11.616	-4.742	-7.243	0.008

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 : -0.026

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	0.029	0.026	3.523	-1.323	1.211	0.000	-1.137	-1.396	-0.001
4	A	4	LYS	1	0.874	0.913	2.573	-3.868	-2.085	0.819	-1.179	-1.422	-0.016
5	A	5	LYS	1	0.980	0.986	2.321	-8.762	-13.016	10.798	-2.393	-4.150	0.025
6	A	6	ILE	0	0.077	0.037	4.659	-0.017	0.031	-0.001	-0.008	-0.038	0.000
7	A	7	LEU	0	0.061	0.043	8.336	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.013	-0.006	7.088	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.001	0.011	8.059	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.003	-0.015	9.815	0.067	0.067	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.861	0.918	12.514	0.067	0.067	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.858	-0.907	11.141	-1.084	-1.084	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.006	0.000	13.714	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.013	0.002	15.871	0.036	0.036	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.928	0.967	15.304	0.305	0.305	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.069	-0.026	16.895	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.030	0.001	19.795	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.026	-0.008	22.115	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.009	-0.010	22.701	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.952	-0.982	25.006	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.034	-0.016	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.842	-0.913	27.242	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.022	-0.013	29.378	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.016	0.000	24.573	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.003	-0.019	25.933	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.788	-0.873	23.793	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	-0.014	24.474	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.042	-0.024	22.472	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.014	0.032	23.262	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.024	0.015	23.625	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.042	-0.047	19.868	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.109	0.068	23.464	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.073	-0.043	18.498	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.800	-0.894	17.457	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.022	-0.014	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.029	-0.021	22.147	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.014	-0.007	16.896	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	0.000	20.551	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.037	0.017	22.815	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.883	-0.910	21.255	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.102	-0.042	20.318	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.012	0.014	23.179	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.044	0.027	26.650	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.993	-1.024	28.472	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.041	-0.019	31.934	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.037	0.037	30.011	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.064	-0.054	30.321	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.004	0.009	25.982	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.001	-0.009	28.867	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.030	0.011	27.654	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.056	-0.023	28.197	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.737	-0.869	26.985	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.016	-0.010	29.711	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.074	-0.041	26.961	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.888	-0.949	31.737	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.003	-0.011	31.053	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.013	0.026	27.702	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.017	0.002	29.026	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.024	-0.006	31.410	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.037	0.004	27.556	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.026	0.017	26.700	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.946	0.966	28.186	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.981	-0.980	29.781	0.057	0.057	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.843	0.929	22.210	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.057	-0.029	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.025	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.952	-0.996	32.010	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.032	-0.006	30.063	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.051	-0.058	24.579	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.013	0.006	30.725	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.003	-0.005	33.735	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.921	0.986	27.913	0.043	0.043	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.015	-0.014	28.684	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.032	0.007	31.754	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	-0.001	29.740	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.017	-0.009	32.406	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.010	0.007	32.739	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.837	0.916	33.334	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.015	-0.011	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.067	0.027	26.353	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.828	-0.856	30.726	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.825	0.895	33.345	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.077	0.060	29.027	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.025	0.000	33.615	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.897	0.940	36.358	0.042	0.042	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.065	-0.042	35.454	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	0.010	32.370	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.054	0.038	36.410	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.053	0.029	38.354	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.880	-0.935	39.450	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.028	-0.032	34.409	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.072	-0.033	34.883	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.003	-0.005	34.887	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.860	0.914	33.410	0.067	0.067	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.049	-0.006	28.325	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.052	0.029	26.408	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.039	-0.001	22.362	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.018	-0.010	23.185	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.001	0.012	18.335	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.016	0.001	20.374	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.016	-0.018	16.979	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.012	-0.012	19.067	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.041	0.024	19.180	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.035	0.009	28.870	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.073	0.018	28.106	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.022	0.015	29.156	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	118	SER	0	-0.053	-0.062	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.035	0.013	25.117	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	ILE	0	0.013	0.021	28.489	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.935	0.981	29.944	0.047	0.047	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.039	-0.014	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.006	-0.001	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.899	-0.955	28.616	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.029	-0.024	32.006	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.010	0.014	26.448	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.047	0.026	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	128	SER	0	-0.086	-0.041	30.748	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	ILE	0	-0.018	-0.010	32.291	0.003	0.003	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.046	0.010	25.219	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.917	0.978	27.459	0.168	0.168	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.834	-0.940	29.890	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.992	-0.994	26.151	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.020	0.009	25.382	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.019	-0.020	18.614	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.010	-0.006	22.509	0.016	0.016	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.011	-0.006	16.024	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.022	-0.018	18.532	0.036	0.036	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.003	-0.004	13.522	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.011	-0.009	15.713	0.049	0.049	0.000	0.000	0.000	0.000
130	A	141	TYR	0	-0.023	-0.025	13.456	0.005	0.005	0.000	0.000	0.000	0.000
131	A	142	HIS	0	-0.008	-0.001	16.303	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.035	0.034	17.215	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	152	ASN	0	0.016	0.002	24.506	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.875	-0.945	26.167	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	154	VAL	0	0.002	0.001	24.208	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.028	0.026	20.622	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.815	-0.903	23.908	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	157	PHE	0	-0.004	-0.008	27.263	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.042	-0.035	23.846	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.829	0.902	23.077	0.154	0.154	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.059	-0.046	26.142	0.004	0.004	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.034	0.018	26.312	0.009	0.009	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.839	-0.915	29.493	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.042	0.015	29.041	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.093	-0.055	30.015	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	165	ALA	0	0.027	0.016	31.701	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.003	-0.002	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.775	0.863	22.880	0.278	0.278	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.006	0.000	21.477	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	169	LEU	0	-0.023	0.002	15.340	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.026	0.004	16.068	0.038	0.038	0.000	0.000	0.000	0.000
152	A	171	TYR	0	-0.063	-0.043	6.274	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.065	0.015	10.198	0.085	0.085	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.066	-0.020	3.982	-0.346	-0.136	0.001	-0.025	-0.186	0.000
155	A	174	ILE	0	0.067	0.022	8.914	0.152	0.152	0.000	0.000	0.000	0.000
156	A	175	ASN	0	-0.017	-0.004	8.262	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	176	GLN	0	-0.046	-0.009	4.655	0.285	0.337	-0.001	0.000	-0.051	0.000
158	A	177	GLN	0	-0.019	-0.026	9.942	0.007	0.007	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.014	-0.023	9.465	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.897	-0.930	13.430	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	180	PRO	0	-0.027	-0.004	9.421	0.028	0.028	0.000	0.000	0.000	0.000
162	A	181	PRO	0	0.002	0.002	10.237	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	182	PHE	0	-0.056	-0.027	11.081	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	183	ILE	0	-0.035	-0.018	10.656	0.048	0.048	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.022	0.003	14.426	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.030	-0.007	16.941	0.018	0.018	0.000	0.000	0.000	0.000
167	A	186	ILE	0	0.005	-0.002	18.851	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.790	-0.845	22.469	-0.262	-0.262	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.842	0.917	24.123	0.124	0.124	0.000	0.000	0.000	0.000
170	A	189	LYS	1	0.856	0.924	27.873	0.168	0.168	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.027	0.024	29.829	0.009	0.009	0.000	0.000	0.000	0.000
172	A	191	GLN	0	-0.031	-0.006	32.943	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)