FMO DATABASE

FMODB ID: 5J2YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1627465.76214
FMO2-HF: Nuclear repulsion	1563585.070613
FMO2-HF: Total energy	-63880.691527
FMO2-MP2: Total energy	-64065.52145

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.
-1.086	1.937	0.61	-1.246	-2.39	-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 : -0.001 / q_NPA : -0.014

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	-0.021	-0.016	2.257	-0.206	1.975	0.607	-1.124	-1.664	-0.002
4	A	409	ILE	0	-0.030	-0.002	4.960	-0.529	-0.486	-0.001	-0.009	-0.034	0.000
5	A	410	GLN	0	0.009	0.006	4.539	0.436	0.561	-0.001	-0.005	-0.118	0.000
6	A	411	GLU	-1	-0.858	-0.921	9.236	-0.237	-0.237	0.000	0.000	0.000	0.000
7	A	412	VAL	0	0.015	0.008	11.613	0.052	0.052	0.000	0.000	0.000	0.000
8	A	413	GLU	-1	-0.850	-0.897	14.243	-0.198	-0.198	0.000	0.000	0.000	0.000
9	A	414	TYR	0	-0.019	-0.013	17.900	0.016	0.016	0.000	0.000	0.000	0.000
10	A	415	VAL	0	0.006	0.013	20.032	0.013	0.013	0.000	0.000	0.000	0.000
11	A	416	LYS	1	0.827	0.887	22.575	0.080	0.080	0.000	0.000	0.000	0.000
12	A	417	GLU	-1	-0.745	-0.859	24.261	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	418	GLU	-1	-0.827	-0.906	26.146	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	419	ALA	0	-0.034	-0.014	26.344	0.004	0.004	0.000	0.000	0.000	0.000
15	A	420	LYS	1	0.800	0.906	20.897	0.110	0.110	0.000	0.000	0.000	0.000
16	A	421	MET	0	0.023	0.013	23.351	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	422	VAL	0	-0.036	-0.012	25.602	0.004	0.004	0.000	0.000	0.000	0.000
18	A	423	TYR	0	0.020	-0.023	18.882	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	424	LEU	0	0.011	0.013	19.552	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	425	LEU	0	-0.029	-0.017	21.398	0.001	0.001	0.000	0.000	0.000	0.000
21	A	426	GLU	-1	-0.915	-0.966	23.265	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	427	CYS	0	-0.075	-0.039	17.802	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	428	LEU	0	0.013	0.004	18.554	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	429	GLN	0	-0.041	-0.011	20.189	0.012	0.012	0.000	0.000	0.000	0.000
25	A	430	LYS	1	0.808	0.911	16.294	0.248	0.248	0.000	0.000	0.000	0.000
26	A	431	THR	0	-0.054	-0.033	14.167	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	432	PRO	0	-0.012	0.013	17.225	0.008	0.008	0.000	0.000	0.000	0.000
28	A	433	PRO	0	0.020	0.024	17.311	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	434	PRO	0	-0.012	0.000	15.911	0.007	0.007	0.000	0.000	0.000	0.000
30	A	435	VAL	0	0.008	-0.008	15.255	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	436	LEU	0	-0.015	-0.002	12.503	0.021	0.021	0.000	0.000	0.000	0.000
32	A	437	ILE	0	-0.017	-0.005	14.249	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	438	PHE	0	0.017	0.005	11.355	0.023	0.023	0.000	0.000	0.000	0.000
34	A	439	ALA	0	0.007	-0.011	16.261	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	440	GLU	-1	-0.851	-0.933	17.669	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	441	LYS	1	0.746	0.854	20.277	0.087	0.087	0.000	0.000	0.000	0.000
37	A	442	LYS	1	0.930	0.947	23.850	0.007	0.007	0.000	0.000	0.000	0.000
38	A	443	ALA	0	0.029	0.021	25.821	0.001	0.001	0.000	0.000	0.000	0.000
39	A	444	ASP	-1	-0.779	-0.880	23.609	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	445	VAL	0	0.004	0.000	21.341	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	446	ASP	-1	-0.798	-0.883	23.940	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	447	ALA	0	0.011	0.005	27.517	0.000	0.000	0.000	0.000	0.000	0.000
43	A	448	ILE	0	-0.005	-0.014	21.334	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	449	HIS	0	-0.051	-0.023	25.373	0.000	0.000	0.000	0.000	0.000	0.000
45	A	450	GLU	-1	-0.924	-0.965	26.487	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	451	TYR	0	-0.012	-0.016	26.853	0.002	0.002	0.000	0.000	0.000	0.000
47	A	452	LEU	0	0.015	-0.008	22.461	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	453	LEU	0	0.000	0.015	27.120	0.002	0.002	0.000	0.000	0.000	0.000
49	A	454	LEU	0	-0.073	-0.025	30.054	0.001	0.001	0.000	0.000	0.000	0.000
50	A	455	LYS	1	0.861	0.927	28.698	0.043	0.043	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.022	-0.002	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	457	VAL	0	-0.010	-0.002	23.899	0.001	0.001	0.000	0.000	0.000	0.000
53	A	458	GLU	-1	-0.790	-0.875	26.323	0.005	0.005	0.000	0.000	0.000	0.000
54	A	459	ALA	0	0.003	0.004	23.886	0.003	0.003	0.000	0.000	0.000	0.000
55	A	460	VAL	0	-0.029	-0.009	22.665	0.003	0.003	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.038	0.016	23.019	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	462	ILE	0	-0.014	-0.002	20.729	0.006	0.006	0.000	0.000	0.000	0.000
58	A	463	HIS	0	0.025	-0.021	22.186	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	464	GLY	0	-0.010	-0.019	24.261	0.005	0.005	0.000	0.000	0.000	0.000
60	A	465	GLY	0	-0.068	-0.031	26.357	0.001	0.001	0.000	0.000	0.000	0.000
61	A	466	LYS	1	0.851	0.956	26.550	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	467	ASP	-1	-0.748	-0.884	29.370	0.027	0.027	0.000	0.000	0.000	0.000
63	A	468	GLN	0	-0.069	-0.041	29.826	0.000	0.000	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.821	-0.894	30.145	0.031	0.031	0.000	0.000	0.000	0.000
65	A	470	GLU	-1	-0.834	-0.933	29.323	0.012	0.012	0.000	0.000	0.000	0.000
66	A	471	ARG	1	0.851	0.924	25.004	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	472	THR	0	-0.039	-0.023	25.891	0.005	0.005	0.000	0.000	0.000	0.000
68	A	473	LYS	1	0.828	0.895	26.881	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	474	ALA	0	-0.003	0.003	24.466	0.001	0.001	0.000	0.000	0.000	0.000
70	A	475	ILE	0	-0.015	-0.024	21.442	0.003	0.003	0.000	0.000	0.000	0.000
71	A	476	GLU	-1	-0.916	-0.946	22.282	0.083	0.083	0.000	0.000	0.000	0.000
72	A	477	ALA	0	0.022	0.021	24.684	0.003	0.003	0.000	0.000	0.000	0.000
73	A	478	PHE	0	-0.012	-0.002	16.633	0.002	0.002	0.000	0.000	0.000	0.000
74	A	479	ARG	1	0.822	0.883	19.797	-0.117	-0.117	0.000	0.000	0.000	0.000
75	A	480	GLU	-1	-0.845	-0.910	21.347	0.060	0.060	0.000	0.000	0.000	0.000
76	A	481	GLY	0	-0.003	0.008	22.191	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	482	LYS	1	0.715	0.844	23.063	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	483	LYS	1	0.776	0.863	24.084	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	484	ASP	-1	-0.838	-0.906	21.905	0.002	0.002	0.000	0.000	0.000	0.000
80	A	485	VAL	0	-0.022	-0.028	19.272	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.017	0.005	17.856	0.007	0.007	0.000	0.000	0.000	0.000
82	A	487	VAL	0	-0.009	0.004	18.474	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	488	ALA	0	0.024	-0.004	17.576	0.014	0.014	0.000	0.000	0.000	0.000
84	A	489	THR	0	-0.008	0.009	18.563	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	490	ASP	-1	-0.752	-0.870	14.433	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	491	VAL	0	-0.036	-0.026	16.965	0.023	0.023	0.000	0.000	0.000	0.000
87	A	492	ALA	0	-0.062	-0.017	19.593	0.012	0.012	0.000	0.000	0.000	0.000
88	A	493	SER	0	0.022	0.003	15.714	0.006	0.006	0.000	0.000	0.000	0.000
89	A	494	LYS	1	0.961	0.980	14.466	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	495	GLY	0	-0.010	-0.004	15.780	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.030	0.005	17.235	0.010	0.010	0.000	0.000	0.000	0.000
92	A	497	ASP	-1	-0.800	-0.879	16.143	0.229	0.229	0.000	0.000	0.000	0.000
93	A	498	PHE	0	-0.002	-0.025	13.626	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	499	PRO	0	0.038	0.034	15.342	0.043	0.043	0.000	0.000	0.000	0.000
95	A	500	ALA	0	0.011	0.009	12.806	0.026	0.026	0.000	0.000	0.000	0.000
96	A	501	ILE	0	-0.025	-0.012	11.698	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	502	GLN	0	-0.007	0.031	11.189	0.006	0.006	0.000	0.000	0.000	0.000
98	A	503	HIS	0	-0.051	-0.035	11.660	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	504	VAL	0	0.012	0.005	8.904	0.055	0.055	0.000	0.000	0.000	0.000
100	A	505	ILE	0	-0.018	-0.014	11.552	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	506	ASN	0	0.023	0.003	10.035	0.099	0.099	0.000	0.000	0.000	0.000
102	A	507	TYR	0	0.050	0.018	14.288	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	508	ASP	-1	-0.803	-0.897	17.377	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	509	MET	0	0.007	0.016	12.809	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	510	PRO	0	-0.050	-0.028	13.116	0.019	0.019	0.000	0.000	0.000	0.000
106	A	511	GLU	-1	-0.944	-0.971	16.191	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	512	GLU	-1	-0.905	-0.937	15.341	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	513	ILE	0	0.026	-0.003	10.191	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	514	GLU	-1	-0.867	-0.944	10.215	-0.153	-0.153	0.000	0.000	0.000	0.000
110	A	515	ASN	0	-0.045	-0.027	9.953	0.010	0.010	0.000	0.000	0.000	0.000
111	A	516	TYR	0	-0.010	-0.022	7.378	0.063	0.063	0.000	0.000	0.000	0.000
112	A	517	VAL	0	0.018	0.004	4.658	-0.175	-0.123	-0.001	-0.002	-0.050	0.000
113	A	518	HIS	0	-0.046	-0.030	6.030	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.750	0.863	8.377	0.252	0.252	0.000	0.000	0.000	0.000
115	A	520	ILE	0	-0.012	-0.006	4.060	-0.036	0.086	-0.001	-0.015	-0.107	0.000
116	A	521	GLY	0	0.001	0.010	4.397	-0.010	0.032	-0.001	-0.007	-0.034	0.000
117	A	522	ARG	1	0.749	0.866	5.324	0.117	0.139	-0.001	0.000	-0.021	0.000
118	A	523	THR	0	-0.015	-0.026	6.427	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	524	GLY	0	0.048	0.040	5.188	0.469	0.469	0.000	0.000	0.000	0.000
120	A	525	CYS	0	-0.065	-0.051	5.881	-0.411	-0.411	0.000	0.000	0.000	0.000
121	A	526	SER	0	0.029	0.025	6.844	-0.264	-0.264	0.000	0.000	0.000	0.000
122	A	527	GLY	0	-0.018	0.007	8.426	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	528	ASN	0	-0.045	-0.034	10.030	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.051	-0.032	8.319	0.011	0.011	0.000	0.000	0.000	0.000
125	A	530	GLY	0	0.073	0.036	8.286	0.131	0.131	0.000	0.000	0.000	0.000
126	A	531	ILE	0	-0.008	0.006	8.371	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	532	ALA	0	0.055	0.019	7.475	0.079	0.079	0.000	0.000	0.000	0.000
128	A	533	THR	0	-0.022	-0.002	9.460	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	534	THR	0	-0.013	-0.003	11.488	0.019	0.019	0.000	0.000	0.000	0.000
130	A	535	PHE	0	-0.026	-0.005	14.085	0.005	0.005	0.000	0.000	0.000	0.000
131	A	536	ILE	0	0.048	0.023	16.326	0.009	0.009	0.000	0.000	0.000	0.000
132	A	537	ASN	0	-0.053	-0.065	19.029	0.013	0.013	0.000	0.000	0.000	0.000
133	A	538	LYS	1	0.940	0.957	22.697	0.072	0.072	0.000	0.000	0.000	0.000
134	A	539	ALA	0	0.002	0.011	23.813	0.005	0.005	0.000	0.000	0.000	0.000
135	A	540	CYS	0	-0.059	-0.010	19.508	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	541	ASP	-1	-0.817	-0.908	21.528	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	542	GLU	-1	-0.945	-0.983	20.241	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	543	SER	0	0.009	0.009	19.101	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	544	VAL	0	0.106	0.049	14.750	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	545	LEU	0	-0.055	-0.024	14.908	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	546	MET	0	-0.047	-0.017	15.863	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	547	ASP	-1	-0.867	-0.931	12.721	-0.159	-0.159	0.000	0.000	0.000	0.000
143	A	548	LEU	0	-0.012	-0.011	10.096	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	549	LYS	1	0.809	0.915	11.178	0.115	0.115	0.000	0.000	0.000	0.000
145	A	550	ALA	0	-0.004	0.000	11.603	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	551	LEU	0	0.068	0.037	5.065	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	552	LEU	0	-0.011	-0.012	6.690	-0.150	-0.150	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.039	-0.016	8.206	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	554	GLU	-1	-0.934	-0.958	5.576	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	555	ALA	0	-0.001	-0.004	3.484	-0.249	0.047	0.010	-0.065	-0.242	0.000
151	A	556	LYS	1	0.757	0.885	3.998	0.264	0.404	-0.001	-0.019	-0.120	0.000
152	A	557	GLN	0	0.017	0.015	5.918	0.096	0.096	0.000	0.000	0.000	0.000
153	A	558	LYS	1	0.957	0.963	9.247	0.469	0.469	0.000	0.000	0.000	0.000
154	A	559	VAL	0	0.037	0.029	12.618	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	560	PRO	0	0.026	0.035	14.241	0.035	0.035	0.000	0.000	0.000	0.000
156	A	561	PRO	0	0.040	-0.004	17.507	0.011	0.011	0.000	0.000	0.000	0.000
157	A	562	VAL	0	-0.021	-0.011	20.766	0.009	0.009	0.000	0.000	0.000	0.000
158	A	563	LEU	0	0.077	0.040	14.885	0.010	0.010	0.000	0.000	0.000	0.000
159	A	564	GLN	0	-0.055	-0.024	17.983	0.016	0.016	0.000	0.000	0.000	0.000
160	A	565	VAL	0	-0.003	-0.024	19.110	0.010	0.010	0.000	0.000	0.000	0.000
161	A	566	LEU	0	0.000	0.015	19.103	0.009	0.009	0.000	0.000	0.000	0.000
162	A	567	HIS	0	0.068	0.027	20.266	0.001	0.001	0.000	0.000	0.000	0.000
163	A	568	CYS	0	-0.124	-0.046	21.276	0.003	0.003	0.000	0.000	0.000	0.000

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