FMO DATABASE

FMODB ID: 4J96N

Calculation Name: 2P6N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P6N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UJV9

Base Structure: X-ray

Registration Date: 2023-09-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1627046.081698
FMO2-HF: Nuclear repulsion	1563166.145141
FMO2-HF: Total energy	-63879.936557
FMO2-MP2: Total energy	-64064.807736

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:406:LEU)

Summations of interaction energy for fragment #1(A:406:LEU)

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.
0.145	3.114	0.095	-1.161	-1.903	-0.002

Interaction energy analysis for fragmet #1(A:406:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.022

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	408	VAL	0	-0.017	-0.009	2.673	-0.243	2.092	0.100	-1.087	-1.347	-0.002
4	A	409	ILE	0	-0.050	-0.024	5.309	-0.544	-0.542	-0.001	-0.005	0.004	0.000
5	A	410	GLN	0	0.033	0.029	4.700	0.444	0.569	-0.001	-0.003	-0.121	0.000
6	A	411	GLU	-1	-0.879	-0.931	8.689	-0.244	-0.244	0.000	0.000	0.000	0.000
7	A	412	VAL	0	-0.011	-0.009	11.382	0.053	0.053	0.000	0.000	0.000	0.000
8	A	413	GLU	-1	-0.843	-0.904	13.931	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	414	TYR	0	-0.032	-0.009	17.707	0.019	0.019	0.000	0.000	0.000	0.000
10	A	415	VAL	0	0.031	0.020	20.098	0.004	0.004	0.000	0.000	0.000	0.000
11	A	416	LYS	1	0.862	0.921	22.720	0.048	0.048	0.000	0.000	0.000	0.000
12	A	417	GLU	-1	-0.741	-0.863	24.035	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	418	GLU	-1	-0.879	-0.942	25.994	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	419	ALA	0	-0.043	-0.025	26.347	0.002	0.002	0.000	0.000	0.000	0.000
15	A	420	LYS	1	0.812	0.909	20.890	0.040	0.040	0.000	0.000	0.000	0.000
16	A	421	MET	0	0.020	0.024	23.536	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	422	VAL	0	-0.016	-0.022	25.375	0.001	0.001	0.000	0.000	0.000	0.000
18	A	423	TYR	0	0.004	-0.024	19.044	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	424	LEU	0	0.007	0.011	19.388	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	425	LEU	0	-0.038	-0.016	21.572	0.001	0.001	0.000	0.000	0.000	0.000
21	A	426	GLU	-1	-0.937	-0.976	23.321	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	427	CYS	0	-0.060	-0.022	18.019	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	428	LEU	0	-0.018	-0.011	19.031	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	429	GLN	0	-0.012	-0.004	19.886	0.005	0.005	0.000	0.000	0.000	0.000
25	A	430	LYS	1	0.772	0.895	15.858	0.182	0.182	0.000	0.000	0.000	0.000
26	A	431	THR	0	-0.041	-0.025	14.780	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	432	PRO	0	-0.004	0.024	17.624	0.005	0.005	0.000	0.000	0.000	0.000
28	A	433	PRO	0	0.014	0.025	17.876	0.006	0.006	0.000	0.000	0.000	0.000
29	A	434	PRO	0	0.002	-0.008	16.474	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	435	VAL	0	0.011	-0.010	15.726	0.011	0.011	0.000	0.000	0.000	0.000
31	A	436	LEU	0	-0.007	0.014	12.740	0.009	0.009	0.000	0.000	0.000	0.000
32	A	437	ILE	0	-0.027	-0.013	14.706	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	438	PHE	0	0.031	0.018	11.512	0.019	0.019	0.000	0.000	0.000	0.000
34	A	439	ALA	0	-0.009	-0.022	16.471	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	440	GLU	-1	-0.871	-0.953	18.008	0.048	0.048	0.000	0.000	0.000	0.000
36	A	441	LYS	1	0.778	0.885	20.414	0.010	0.010	0.000	0.000	0.000	0.000
37	A	442	LYS	1	0.935	0.962	24.041	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	443	ALA	0	0.045	0.023	26.124	0.000	0.000	0.000	0.000	0.000	0.000
39	A	444	ASP	-1	-0.801	-0.887	23.548	0.002	0.002	0.000	0.000	0.000	0.000
40	A	445	VAL	0	-0.002	-0.002	21.513	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	446	ASP	-1	-0.832	-0.909	24.076	0.035	0.035	0.000	0.000	0.000	0.000
42	A	447	ALA	0	0.038	0.020	27.176	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	448	ILE	0	0.002	-0.009	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	449	HIS	0	-0.048	-0.022	25.343	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	450	GLU	-1	-0.912	-0.961	26.461	0.012	0.012	0.000	0.000	0.000	0.000
46	A	451	TYR	0	-0.030	-0.020	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	452	LEU	0	0.025	-0.005	22.485	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	453	LEU	0	-0.023	0.005	27.188	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	454	LEU	0	-0.058	-0.018	30.183	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	455	LYS	1	0.867	0.928	28.968	0.014	0.014	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.031	0.006	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	457	VAL	0	-0.017	-0.013	24.079	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	458	GLU	-1	-0.839	-0.910	26.167	0.032	0.032	0.000	0.000	0.000	0.000
54	A	459	ALA	0	0.002	0.006	24.412	0.006	0.006	0.000	0.000	0.000	0.000
55	A	460	VAL	0	-0.039	-0.023	23.292	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.050	0.026	23.337	0.002	0.002	0.000	0.000	0.000	0.000
57	A	462	ILE	0	-0.027	-0.003	20.973	0.002	0.002	0.000	0.000	0.000	0.000
58	A	463	HIS	0	0.001	-0.047	22.697	0.007	0.007	0.000	0.000	0.000	0.000
59	A	464	GLY	0	-0.003	-0.010	24.682	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	465	GLY	0	-0.058	-0.024	26.848	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	466	LYS	1	0.866	0.951	27.280	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	467	ASP	-1	-0.807	-0.900	29.923	0.056	0.056	0.000	0.000	0.000	0.000
63	A	468	GLN	0	-0.040	-0.044	30.530	0.001	0.001	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.823	-0.884	30.700	0.056	0.056	0.000	0.000	0.000	0.000
65	A	470	GLU	-1	-0.825	-0.926	29.962	0.051	0.051	0.000	0.000	0.000	0.000
66	A	471	ARG	1	0.854	0.919	25.248	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	472	THR	0	-0.027	-0.012	26.148	0.008	0.008	0.000	0.000	0.000	0.000
68	A	473	LYS	1	0.867	0.901	27.272	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	474	ALA	0	-0.014	0.006	25.004	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	475	ILE	0	-0.049	-0.040	21.774	0.007	0.007	0.000	0.000	0.000	0.000
71	A	476	GLU	-1	-0.916	-0.962	22.704	0.114	0.114	0.000	0.000	0.000	0.000
72	A	477	ALA	0	0.041	0.036	25.241	0.000	0.000	0.000	0.000	0.000	0.000
73	A	478	PHE	0	-0.022	-0.008	16.816	0.002	0.002	0.000	0.000	0.000	0.000
74	A	479	ARG	1	0.820	0.893	20.151	-0.166	-0.166	0.000	0.000	0.000	0.000
75	A	480	GLU	-1	-0.855	-0.903	21.776	0.080	0.080	0.000	0.000	0.000	0.000
76	A	481	GLY	0	-0.001	0.012	22.840	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	482	LYS	1	0.706	0.835	23.732	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	483	LYS	1	0.827	0.901	24.470	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	484	ASP	-1	-0.852	-0.911	22.203	0.042	0.042	0.000	0.000	0.000	0.000
80	A	485	VAL	0	-0.004	-0.026	19.680	0.007	0.007	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.035	0.005	18.340	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	487	VAL	0	-0.014	-0.006	18.787	0.001	0.001	0.000	0.000	0.000	0.000
83	A	488	ALA	0	0.022	0.000	17.858	0.005	0.005	0.000	0.000	0.000	0.000
84	A	489	THR	0	0.023	0.015	18.795	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	490	ASP	-1	-0.768	-0.871	14.661	0.104	0.104	0.000	0.000	0.000	0.000
86	A	491	VAL	0	-0.047	-0.038	17.015	0.024	0.024	0.000	0.000	0.000	0.000
87	A	492	ALA	0	-0.039	-0.009	19.713	0.007	0.007	0.000	0.000	0.000	0.000
88	A	493	SER	0	0.016	0.011	16.150	0.014	0.014	0.000	0.000	0.000	0.000
89	A	494	LYS	1	0.954	0.970	14.837	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	495	GLY	0	-0.015	0.000	15.953	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.016	0.013	17.628	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	497	ASP	-1	-0.842	-0.898	16.672	0.293	0.293	0.000	0.000	0.000	0.000
93	A	498	PHE	0	0.011	-0.015	13.940	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	499	PRO	0	0.061	0.033	15.925	0.035	0.035	0.000	0.000	0.000	0.000
95	A	500	ALA	0	-0.011	-0.016	13.439	0.044	0.044	0.000	0.000	0.000	0.000
96	A	501	ILE	0	-0.003	0.013	11.789	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	502	GLN	0	-0.016	0.008	11.601	0.009	0.009	0.000	0.000	0.000	0.000
98	A	503	HIS	0	0.004	-0.017	11.944	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	504	VAL	0	-0.005	0.005	9.250	0.037	0.037	0.000	0.000	0.000	0.000
100	A	505	ILE	0	-0.024	-0.013	11.707	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	506	ASN	0	-0.011	-0.033	10.064	0.081	0.081	0.000	0.000	0.000	0.000
102	A	507	TYR	0	0.065	0.018	14.385	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	508	ASP	-1	-0.818	-0.912	17.190	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	509	MET	0	-0.021	-0.007	12.587	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	510	PRO	0	-0.036	-0.015	12.937	0.009	0.009	0.000	0.000	0.000	0.000
106	A	511	GLU	-1	-0.931	-0.965	16.048	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	512	GLU	-1	-0.903	-0.944	15.081	0.028	0.028	0.000	0.000	0.000	0.000
108	A	513	ILE	0	0.030	0.005	10.101	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	514	GLU	-1	-0.865	-0.952	10.120	0.043	0.043	0.000	0.000	0.000	0.000
110	A	515	ASN	0	-0.036	-0.029	9.778	0.062	0.062	0.000	0.000	0.000	0.000
111	A	516	TYR	0	-0.017	-0.027	7.072	0.076	0.076	0.000	0.000	0.000	0.000
112	A	517	VAL	0	0.020	0.005	4.293	-0.133	-0.056	-0.001	-0.005	-0.071	0.000
113	A	518	HIS	0	-0.015	-0.004	6.112	0.160	0.160	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.802	0.909	8.282	0.078	0.078	0.000	0.000	0.000	0.000
115	A	520	ILE	0	0.009	0.004	4.065	-0.038	0.067	-0.001	-0.013	-0.091	0.000
116	A	521	GLY	0	-0.046	-0.018	4.648	0.176	0.209	-0.001	-0.005	-0.027	0.000
117	A	522	ARG	1	0.751	0.876	5.584	-0.187	-0.187	0.000	0.000	0.000	0.000
118	A	523	THR	0	-0.040	-0.033	6.780	-0.173	-0.173	0.000	0.000	0.000	0.000
119	A	524	GLY	0	0.078	0.050	5.639	0.463	0.463	0.000	0.000	0.000	0.000
120	A	525	CYS	0	-0.045	-0.048	6.689	-0.223	-0.223	0.000	0.000	0.000	0.000
121	A	526	SER	0	0.005	0.011	7.448	-0.264	-0.264	0.000	0.000	0.000	0.000
122	A	527	GLY	0	-0.010	0.013	9.018	0.017	0.017	0.000	0.000	0.000	0.000
123	A	528	ASN	0	-0.049	-0.035	10.658	-0.139	-0.139	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.071	-0.040	8.345	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	530	GLY	0	0.084	0.053	9.240	0.168	0.168	0.000	0.000	0.000	0.000
126	A	531	ILE	0	0.001	0.014	8.696	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	532	ALA	0	0.037	0.021	7.625	0.109	0.109	0.000	0.000	0.000	0.000
128	A	533	THR	0	-0.020	-0.004	9.486	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	534	THR	0	0.029	0.033	11.097	0.051	0.051	0.000	0.000	0.000	0.000
130	A	535	PHE	0	-0.005	0.006	13.764	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	536	ILE	0	0.035	0.018	15.783	0.011	0.011	0.000	0.000	0.000	0.000
132	A	537	ASN	0	-0.061	-0.072	18.537	0.005	0.005	0.000	0.000	0.000	0.000
133	A	538	LYS	1	0.922	0.953	22.209	0.043	0.043	0.000	0.000	0.000	0.000
134	A	539	ALA	0	0.004	0.012	23.616	0.002	0.002	0.000	0.000	0.000	0.000
135	A	540	CYS	0	-0.031	0.000	19.334	0.000	0.000	0.000	0.000	0.000	0.000
136	A	541	ASP	-1	-0.821	-0.904	21.396	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	542	GLU	-1	-0.952	-0.994	20.174	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	543	SER	0	0.017	0.006	19.048	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	544	VAL	0	0.110	0.060	14.770	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	545	LEU	0	-0.036	-0.007	14.857	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	546	MET	0	-0.049	-0.022	15.483	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	547	ASP	-1	-0.842	-0.911	12.434	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	548	LEU	0	-0.017	-0.022	10.174	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	549	LYS	1	0.797	0.905	10.918	0.092	0.092	0.000	0.000	0.000	0.000
145	A	550	ALA	0	-0.012	-0.015	11.538	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	551	LEU	0	0.063	0.039	5.180	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	552	LEU	0	-0.022	-0.015	6.752	-0.160	-0.160	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.020	-0.007	8.211	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	554	GLU	-1	-0.945	-0.955	5.626	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	555	ALA	0	-0.022	-0.024	3.823	-0.294	-0.091	0.001	-0.035	-0.170	0.000
151	A	556	LYS	1	0.775	0.906	4.478	0.811	0.900	-0.001	-0.008	-0.080	0.000
152	A	557	GLN	0	0.007	0.000	6.436	0.094	0.094	0.000	0.000	0.000	0.000
153	A	558	LYS	1	0.955	0.967	9.570	0.463	0.463	0.000	0.000	0.000	0.000
154	A	559	VAL	0	0.029	0.021	12.750	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	560	PRO	0	0.027	0.031	14.595	0.025	0.025	0.000	0.000	0.000	0.000
156	A	561	PRO	0	0.067	0.002	17.670	0.009	0.009	0.000	0.000	0.000	0.000
157	A	562	VAL	0	-0.024	-0.021	20.666	0.005	0.005	0.000	0.000	0.000	0.000
158	A	563	LEU	0	0.086	0.049	14.868	0.010	0.010	0.000	0.000	0.000	0.000
159	A	564	GLN	0	-0.071	-0.036	17.617	0.012	0.012	0.000	0.000	0.000	0.000
160	A	565	VAL	0	-0.005	-0.015	19.491	0.007	0.007	0.000	0.000	0.000	0.000
161	A	566	LEU	0	-0.012	0.018	18.478	0.005	0.005	0.000	0.000	0.000	0.000
162	A	567	HIS	0	0.030	0.001	20.159	0.002	0.002	0.000	0.000	0.000	0.000
163	A	568	CYS	0	-0.066	-0.013	20.861	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:406:LEU)