FMO DATABASE

FMODB ID: KG983

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1626186.639012
FMO2-HF: Nuclear repulsion	1562308.117369
FMO2-HF: Total energy	-63878.521643
FMO2-MP2: Total energy	-64063.452416

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.
0.732	3.52	0.083	-1.12	-1.752	-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 : -0.039 / 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	408	VAL	0	-0.007	-0.006	2.702	-0.033	2.225	0.085	-1.046	-1.298	-0.002
4	A	409	ILE	0	-0.053	-0.023	5.295	-0.542	-0.542	-0.001	-0.005	0.006	0.000
5	A	410	GLN	0	0.062	0.065	5.105	0.628	0.628	0.000	0.000	0.000	0.000
6	A	411	GLU	-1	-0.879	-0.920	8.687	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	412	VAL	0	0.000	-0.003	11.379	0.056	0.056	0.000	0.000	0.000	0.000
8	A	413	GLU	-1	-0.911	-0.964	13.935	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	414	TYR	0	-0.044	-0.012	17.711	0.022	0.022	0.000	0.000	0.000	0.000
10	A	415	VAL	0	0.028	0.022	20.215	0.004	0.004	0.000	0.000	0.000	0.000
11	A	416	LYS	1	0.955	0.968	22.726	0.056	0.056	0.000	0.000	0.000	0.000
12	A	417	GLU	-1	-0.780	-0.895	24.237	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	418	GLU	-1	-0.962	-0.992	26.002	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	419	ALA	0	-0.051	-0.031	26.322	0.001	0.001	0.000	0.000	0.000	0.000
15	A	420	LYS	1	0.860	0.938	20.939	0.044	0.044	0.000	0.000	0.000	0.000
16	A	421	MET	0	-0.001	0.015	23.538	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	422	VAL	0	0.003	-0.005	25.376	0.001	0.001	0.000	0.000	0.000	0.000
18	A	423	TYR	0	0.061	0.028	19.249	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	424	LEU	0	0.017	0.017	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	425	LEU	0	-0.032	-0.018	21.569	0.000	0.000	0.000	0.000	0.000	0.000
21	A	426	GLU	-1	-0.962	-0.980	23.316	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	427	CYS	0	-0.064	-0.026	18.021	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	428	LEU	0	-0.026	-0.016	19.025	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	429	GLN	0	0.005	0.003	19.877	0.002	0.002	0.000	0.000	0.000	0.000
25	A	430	LYS	1	0.762	0.874	15.211	0.217	0.217	0.000	0.000	0.000	0.000
26	A	431	THR	0	-0.040	-0.018	15.342	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	432	PRO	0	-0.033	0.016	17.583	0.007	0.007	0.000	0.000	0.000	0.000
28	A	433	PRO	0	0.037	0.024	17.864	0.004	0.004	0.000	0.000	0.000	0.000
29	A	434	PRO	0	0.005	-0.005	16.386	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	435	VAL	0	0.021	-0.003	15.724	0.008	0.008	0.000	0.000	0.000	0.000
31	A	436	LEU	0	-0.011	0.008	12.826	0.012	0.012	0.000	0.000	0.000	0.000
32	A	437	ILE	0	-0.024	-0.010	14.706	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	438	PHE	0	0.005	0.005	11.651	0.022	0.022	0.000	0.000	0.000	0.000
34	A	439	ALA	0	-0.005	-0.021	16.476	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	440	GLU	-1	-0.900	-0.977	18.476	0.050	0.050	0.000	0.000	0.000	0.000
36	A	441	LYS	1	0.895	0.954	20.425	0.004	0.004	0.000	0.000	0.000	0.000
37	A	442	LYS	1	0.938	0.961	24.050	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	443	ALA	0	0.041	0.020	26.133	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	444	ASP	-1	-0.838	-0.909	23.531	0.000	0.000	0.000	0.000	0.000	0.000
40	A	445	VAL	0	-0.022	-0.015	21.519	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	446	ASP	-1	-0.857	-0.936	24.081	0.033	0.033	0.000	0.000	0.000	0.000
42	A	447	ALA	0	0.035	0.019	27.096	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	448	ILE	0	0.007	-0.006	21.275	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	449	HIS	0	-0.037	-0.019	25.345	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	450	GLU	-1	-0.906	-0.961	26.462	0.009	0.009	0.000	0.000	0.000	0.000
46	A	451	TYR	0	-0.037	-0.017	26.692	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	452	LEU	0	0.032	-0.005	22.563	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	453	LEU	0	-0.034	-0.001	27.186	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	454	LEU	0	-0.055	-0.016	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	455	LYS	1	0.867	0.930	28.966	0.020	0.020	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.034	0.002	30.806	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	457	VAL	0	-0.006	-0.005	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	458	GLU	-1	-0.897	-0.949	25.938	0.027	0.027	0.000	0.000	0.000	0.000
54	A	459	ALA	0	0.000	0.004	24.416	0.006	0.006	0.000	0.000	0.000	0.000
55	A	460	VAL	0	-0.064	-0.039	23.429	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.048	0.024	23.336	0.001	0.001	0.000	0.000	0.000	0.000
57	A	462	ILE	0	-0.025	-0.006	20.435	0.002	0.002	0.000	0.000	0.000	0.000
58	A	463	HIS	0	-0.004	-0.049	22.702	0.006	0.006	0.000	0.000	0.000	0.000
59	A	464	GLY	0	-0.023	-0.021	24.688	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	465	GLY	0	-0.041	-0.012	26.856	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	466	LYS	1	0.909	0.976	27.458	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	467	ASP	-1	-0.816	-0.896	29.928	0.057	0.057	0.000	0.000	0.000	0.000
63	A	468	GLN	0	-0.059	-0.058	30.536	0.000	0.000	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.931	-0.961	30.702	0.059	0.059	0.000	0.000	0.000	0.000
65	A	470	GLU	-1	-0.865	-0.953	29.880	0.049	0.049	0.000	0.000	0.000	0.000
66	A	471	ARG	1	0.896	0.956	24.938	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	472	THR	0	-0.013	0.005	26.148	0.009	0.009	0.000	0.000	0.000	0.000
68	A	473	LYS	1	1.013	0.998	27.271	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	474	ALA	0	-0.018	0.000	24.990	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	475	ILE	0	-0.045	-0.035	21.536	0.006	0.006	0.000	0.000	0.000	0.000
71	A	476	GLU	-1	-0.905	-0.975	22.700	0.115	0.115	0.000	0.000	0.000	0.000
72	A	477	ALA	0	0.003	0.016	25.237	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	478	PHE	0	-0.030	-0.009	16.964	0.001	0.001	0.000	0.000	0.000	0.000
74	A	479	ARG	1	0.833	0.917	20.152	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	480	GLU	-1	-0.994	-0.981	21.769	0.084	0.084	0.000	0.000	0.000	0.000
76	A	481	GLY	0	-0.009	0.008	22.830	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	482	LYS	1	0.866	0.927	23.722	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	483	LYS	1	0.877	0.939	24.404	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	484	ASP	-1	-0.859	-0.914	22.187	0.035	0.035	0.000	0.000	0.000	0.000
80	A	485	VAL	0	0.006	-0.017	19.658	0.006	0.006	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.023	0.010	18.292	0.001	0.001	0.000	0.000	0.000	0.000
82	A	487	VAL	0	-0.013	-0.004	18.786	0.001	0.001	0.000	0.000	0.000	0.000
83	A	488	ALA	0	0.014	-0.002	17.792	0.005	0.005	0.000	0.000	0.000	0.000
84	A	489	THR	0	0.053	0.028	18.801	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	490	ASP	-1	-0.775	-0.879	15.315	0.104	0.104	0.000	0.000	0.000	0.000
86	A	491	VAL	0	-0.074	-0.043	17.024	0.025	0.025	0.000	0.000	0.000	0.000
87	A	492	ALA	0	-0.036	-0.007	19.707	0.007	0.007	0.000	0.000	0.000	0.000
88	A	493	SER	0	0.000	-0.004	16.235	0.014	0.014	0.000	0.000	0.000	0.000
89	A	494	LYS	1	0.956	0.963	15.032	-0.169	-0.169	0.000	0.000	0.000	0.000
90	A	495	GLY	0	-0.025	-0.005	15.957	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.023	0.009	17.632	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	497	ASP	-1	-0.877	-0.933	16.676	0.315	0.315	0.000	0.000	0.000	0.000
93	A	498	PHE	0	-0.003	-0.025	14.200	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	499	PRO	0	0.066	0.035	15.918	0.034	0.034	0.000	0.000	0.000	0.000
95	A	500	ALA	0	-0.003	-0.014	13.428	0.044	0.044	0.000	0.000	0.000	0.000
96	A	501	ILE	0	-0.023	0.001	11.683	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	502	GLN	0	0.000	0.008	11.589	0.006	0.006	0.000	0.000	0.000	0.000
98	A	503	HIS	0	-0.026	-0.027	11.961	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	504	VAL	0	0.001	0.007	9.058	0.043	0.043	0.000	0.000	0.000	0.000
100	A	505	ILE	0	-0.016	-0.011	11.705	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	506	ASN	0	-0.004	-0.031	10.230	0.085	0.085	0.000	0.000	0.000	0.000
102	A	507	TYR	0	0.044	0.003	14.391	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	508	ASP	-1	-0.802	-0.876	17.220	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	509	MET	0	-0.040	-0.026	12.195	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	510	PRO	0	-0.047	-0.017	12.877	0.009	0.009	0.000	0.000	0.000	0.000
106	A	511	GLU	-1	-0.929	-0.965	16.063	0.001	0.001	0.000	0.000	0.000	0.000
107	A	512	GLU	-1	-0.898	-0.940	14.968	0.040	0.040	0.000	0.000	0.000	0.000
108	A	513	ILE	0	0.028	0.003	10.113	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	514	GLU	-1	-0.874	-0.954	10.105	0.074	0.074	0.000	0.000	0.000	0.000
110	A	515	ASN	0	-0.022	-0.023	9.768	0.065	0.065	0.000	0.000	0.000	0.000
111	A	516	TYR	0	-0.038	-0.061	7.227	0.071	0.071	0.000	0.000	0.000	0.000
112	A	517	VAL	0	0.024	0.007	4.508	-0.120	-0.059	-0.001	-0.002	-0.058	0.000
113	A	518	HIS	0	-0.017	-0.009	6.101	0.157	0.157	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.805	0.913	8.274	0.073	0.073	0.000	0.000	0.000	0.000
115	A	520	ILE	0	0.009	0.008	4.042	-0.038	0.062	-0.001	-0.012	-0.087	0.000
116	A	521	GLY	0	-0.037	-0.017	4.651	0.152	0.189	-0.001	-0.005	-0.031	0.000
117	A	522	ARG	1	0.781	0.904	5.589	-0.183	-0.183	0.000	0.000	0.000	0.000
118	A	523	THR	0	-0.035	-0.020	6.567	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	524	GLY	0	0.085	0.054	5.628	0.425	0.425	0.000	0.000	0.000	0.000
120	A	525	CYS	0	-0.044	-0.046	6.681	-0.172	-0.172	0.000	0.000	0.000	0.000
121	A	526	SER	0	0.001	0.007	7.255	-0.270	-0.270	0.000	0.000	0.000	0.000
122	A	527	GLY	0	-0.003	0.017	8.856	0.022	0.022	0.000	0.000	0.000	0.000
123	A	528	ASN	0	-0.061	-0.037	10.511	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.028	-0.034	8.329	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	530	GLY	0	0.036	0.038	9.068	0.172	0.172	0.000	0.000	0.000	0.000
126	A	531	ILE	0	0.023	0.027	8.682	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	532	ALA	0	0.038	0.022	7.640	0.114	0.114	0.000	0.000	0.000	0.000
128	A	533	THR	0	-0.031	-0.008	9.484	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	534	THR	0	0.040	0.040	10.969	0.059	0.059	0.000	0.000	0.000	0.000
130	A	535	PHE	0	-0.004	0.010	13.770	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	536	ILE	0	0.035	0.014	15.754	0.013	0.013	0.000	0.000	0.000	0.000
132	A	537	ASN	0	-0.062	-0.061	18.547	0.004	0.004	0.000	0.000	0.000	0.000
133	A	538	LYS	1	0.925	0.944	22.220	0.044	0.044	0.000	0.000	0.000	0.000
134	A	539	ALA	0	0.001	0.013	23.685	0.002	0.002	0.000	0.000	0.000	0.000
135	A	540	CYS	0	-0.021	0.012	19.432	0.000	0.000	0.000	0.000	0.000	0.000
136	A	541	ASP	-1	-0.826	-0.903	21.411	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	542	GLU	-1	-0.958	-1.006	20.179	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	543	SER	0	0.022	0.008	19.190	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	544	VAL	0	0.088	0.061	14.765	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	545	LEU	0	-0.030	-0.009	14.861	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	546	MET	0	-0.064	-0.028	15.469	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	547	ASP	-1	-0.816	-0.902	12.532	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	548	LEU	0	-0.012	-0.018	10.098	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	549	LYS	1	0.817	0.911	10.836	0.089	0.089	0.000	0.000	0.000	0.000
145	A	550	ALA	0	-0.014	-0.020	11.311	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	551	LEU	0	0.061	0.045	5.896	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	552	LEU	0	-0.032	-0.020	6.525	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.018	-0.008	8.069	-0.108	-0.108	0.000	0.000	0.000	0.000
149	A	554	GLU	-1	-0.938	-0.959	5.396	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	555	ALA	0	-0.020	-0.016	3.743	-0.313	-0.082	0.003	-0.042	-0.192	0.000
151	A	556	LYS	1	0.807	0.940	4.315	1.023	1.124	-0.001	-0.008	-0.092	0.000
152	A	557	GLN	0	-0.032	-0.045	6.538	0.005	0.005	0.000	0.000	0.000	0.000
153	A	558	LYS	1	0.949	0.964	9.473	0.492	0.492	0.000	0.000	0.000	0.000
154	A	559	VAL	0	0.035	0.022	12.576	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	560	PRO	0	0.019	0.034	14.414	0.024	0.024	0.000	0.000	0.000	0.000
156	A	561	PRO	0	0.072	0.003	17.546	0.011	0.011	0.000	0.000	0.000	0.000
157	A	562	VAL	0	-0.015	-0.021	20.408	0.006	0.006	0.000	0.000	0.000	0.000
158	A	563	LEU	0	0.082	0.040	14.732	0.010	0.010	0.000	0.000	0.000	0.000
159	A	564	GLN	0	-0.074	-0.029	17.263	0.010	0.010	0.000	0.000	0.000	0.000
160	A	565	VAL	0	-0.010	-0.013	19.300	0.008	0.008	0.000	0.000	0.000	0.000
161	A	566	LEU	0	-0.003	0.023	18.114	0.006	0.006	0.000	0.000	0.000	0.000
162	A	567	HIS	0	0.038	0.007	19.941	0.003	0.003	0.000	0.000	0.000	0.000
163	A	568	CYS	0	-0.082	-0.026	20.692	-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:406:LEU)