FMO DATABASE

FMODB ID: R5L38

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	OptAll
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	-1734642.88776
FMO2-HF: Nuclear repulsion	1668497.182865
FMO2-HF: Total energy	-66145.704895
FMO2-MP2: Total energy	-66339.290751

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.
-14.922	-15.295	13.151	-4.897	-7.881	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 : -0.026

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	0.003	0.011	3.346	-1.294	1.010	0.033	-0.933	-1.403	0.000
4	A	4	LYS	1	0.859	0.904	2.505	-4.491	-2.437	1.234	-1.475	-1.813	-0.020
5	A	5	LYS	1	0.990	0.994	2.500	-8.116	-13.300	11.882	-2.412	-4.286	0.022
6	A	6	ILE	0	0.058	0.037	4.498	0.058	0.125	-0.001	-0.012	-0.054	0.000
7	A	7	LEU	0	0.062	0.039	7.988	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.013	-0.008	7.301	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.013	0.016	8.202	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.006	-0.016	9.995	0.086	0.086	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.866	0.916	12.627	0.135	0.135	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.835	-0.890	11.303	-1.052	-1.052	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.016	-0.008	13.652	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.004	-0.003	15.916	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.947	0.973	15.512	0.290	0.290	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.088	-0.032	16.693	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.028	-0.005	19.736	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.024	-0.009	22.249	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.007	-0.015	22.839	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.956	-0.980	25.149	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.020	0.000	28.220	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.847	-0.919	27.342	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.021	-0.012	29.576	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.011	0.000	24.882	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.006	-0.017	25.807	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.771	-0.875	23.682	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.020	-0.016	24.365	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.043	-0.019	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.006	0.034	23.278	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.063	0.024	23.595	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.048	-0.028	19.894	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.081	0.040	23.628	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.067	-0.045	18.612	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.794	-0.883	17.613	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.023	-0.022	20.201	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.035	-0.021	22.290	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.002	-0.001	17.179	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.007	-0.010	20.724	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.037	0.015	22.971	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.876	-0.900	21.293	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.088	-0.033	20.151	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.021	-0.001	23.156	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.049	0.026	26.406	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.979	-1.011	28.188	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.055	-0.033	31.604	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.055	0.052	30.275	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.066	-0.050	30.464	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.009	0.006	26.007	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.000	-0.011	28.866	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.023	0.003	27.573	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.049	-0.025	28.018	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.748	-0.861	26.879	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.010	-0.014	29.639	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.088	-0.055	26.439	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.885	-0.950	31.541	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.012	0.001	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.052	0.046	27.455	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.001	0.000	28.733	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.020	-0.004	31.296	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.032	-0.045	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.010	-0.008	26.751	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.921	0.962	28.040	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.921	-0.947	29.464	0.055	0.055	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.833	0.931	22.063	-0.089	-0.089	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.042	-0.017	26.381	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.051	0.022	28.824	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.960	-1.002	32.137	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.014	0.003	30.013	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.019	-0.044	24.570	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.004	0.019	30.651	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.023	-0.013	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.892	0.978	28.037	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.002	-0.015	28.706	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.052	-0.017	31.515	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.009	29.565	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.010	-0.009	32.255	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.001	0.012	32.569	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.826	0.913	33.263	0.039	0.039	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.018	-0.016	31.407	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.062	0.023	26.387	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.832	-0.848	30.419	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.865	0.926	33.165	0.047	0.047	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.092	0.080	28.893	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.031	0.004	33.477	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.861	0.927	36.440	0.055	0.055	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.072	-0.061	35.125	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.011	0.020	31.943	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.039	0.038	35.948	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.053	0.035	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.877	-0.934	39.184	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.028	-0.031	34.259	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.065	-0.040	34.735	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.007	-0.001	34.914	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.846	0.912	33.163	0.073	0.073	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.029	0.000	28.286	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.048	0.030	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.035	0.003	22.172	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.018	-0.012	22.998	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.000	0.009	18.342	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.020	-0.004	19.860	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.003	0.002	16.577	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.008	-0.009	18.678	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.046	0.027	18.917	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.038	0.017	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.067	0.016	27.696	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.026	0.010	28.638	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	118	SER	0	-0.043	-0.054	30.605	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.041	0.009	24.695	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	ILE	0	-0.016	0.009	27.939	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.940	0.973	29.554	0.066	0.066	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.032	-0.009	28.362	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.018	0.011	24.690	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.895	-0.955	28.206	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.036	-0.027	31.789	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.010	0.019	26.068	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.036	0.017	27.407	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	SER	0	-0.093	-0.052	30.616	0.004	0.004	0.000	0.000	0.000	0.000
118	A	129	ILE	0	-0.017	-0.015	32.027	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.041	-0.008	25.030	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.853	0.950	27.412	0.183	0.183	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.834	-0.937	29.901	-0.143	-0.143	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.957	-0.976	26.489	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.002	0.025	26.156	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.032	-0.023	18.615	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.008	-0.003	22.274	0.014	0.014	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.013	-0.007	15.978	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.010	-0.017	18.030	0.039	0.039	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.013	0.001	13.021	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	140	VAL	0	0.012	0.008	15.609	0.060	0.060	0.000	0.000	0.000	0.000
130	A	141	TYR	0	-0.030	-0.036	13.290	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	142	HIS	0	0.007	0.011	16.104	0.002	0.002	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.046	-0.017	17.151	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	152	ASN	0	0.037	0.008	24.122	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.893	-0.947	25.743	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	154	VAL	0	0.004	0.004	23.892	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.035	0.030	20.278	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.819	-0.907	23.556	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	157	PHE	0	0.014	0.009	26.806	0.000	0.000	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.036	-0.027	23.260	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.806	0.880	22.856	0.190	0.190	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.069	-0.046	25.880	0.006	0.006	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.025	0.010	25.858	0.011	0.011	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.853	-0.922	28.929	-0.151	-0.151	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.032	0.015	28.780	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.061	-0.016	29.814	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	ALA	0	0.045	0.022	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	166	ALA	0	-0.007	-0.001	26.663	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.787	0.851	23.375	0.295	0.295	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.008	0.007	21.141	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	LEU	0	-0.017	0.003	15.606	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.011	-0.003	15.821	0.041	0.041	0.000	0.000	0.000	0.000
152	A	171	TYR	0	-0.067	-0.040	6.039	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.085	0.022	9.628	0.074	0.074	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.046	-0.012	3.848	-0.507	-0.218	0.004	-0.055	-0.238	0.000
155	A	174	ILE	0	0.048	0.017	8.495	0.168	0.168	0.000	0.000	0.000	0.000
156	A	175	ASN	0	-0.002	-0.004	7.621	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	176	GLN	0	-0.033	0.003	3.981	0.353	0.450	-0.001	-0.010	-0.087	0.000
158	A	177	GLN	0	-0.015	-0.016	9.353	0.035	0.035	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.055	-0.047	9.402	0.056	0.056	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.849	-0.913	13.004	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	180	PRO	0	-0.034	0.003	8.821	0.043	0.043	0.000	0.000	0.000	0.000
162	A	181	PRO	0	0.012	0.001	9.665	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	182	PHE	0	-0.057	-0.034	10.474	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	183	ILE	0	-0.048	-0.016	10.473	0.072	0.072	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.028	0.009	13.934	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.015	-0.009	16.864	0.016	0.016	0.000	0.000	0.000	0.000
167	A	186	ILE	0	0.001	-0.008	18.742	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.778	-0.839	22.511	-0.274	-0.274	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.847	0.921	24.127	0.137	0.137	0.000	0.000	0.000	0.000
170	A	189	LYS	1	0.802	0.883	27.476	0.184	0.184	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.059	0.040	29.745	0.010	0.010	0.000	0.000	0.000	0.000
172	A	191	GLN	0	-0.074	-0.032	33.053	0.007	0.007	0.000	0.000	0.000	0.000

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