FMO DATABASE

FMODB ID: YVZN2

Calculation Name: 2P1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZHF6

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1582189.575478
FMO2-HF: Nuclear repulsion	1516667.71149
FMO2-HF: Total energy	-65521.863988
FMO2-MP2: Total energy	-65714.986707

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:357:THR)

Summations of interaction energy for fragment #1(A:357:THR)

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.
-23.631	-14.46	7.942	-7.366	-9.745	-0.005

Interaction energy analysis for fragmet #1(A:357:THR)

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 : 0.011

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	359	VAL	0	0.040	0.019	3.845	0.803	3.206	-0.023	-1.237	-1.143	0.004
4	A	360	VAL	0	-0.035	-0.009	7.166	-0.345	-0.345	0.000	0.000	0.000	0.000
5	A	361	LEU	0	-0.070	-0.034	10.076	0.115	0.115	0.000	0.000	0.000	0.000
6	A	362	ASP	-1	-0.937	-0.960	13.405	-0.166	-0.166	0.000	0.000	0.000	0.000
7	A	363	PHE	0	-0.042	-0.025	14.745	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	364	GLU	-1	-0.813	-0.901	19.434	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	365	THR	0	-0.060	-0.063	23.201	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	366	THR	0	-0.054	-0.049	25.601	0.015	0.015	0.000	0.000	0.000	0.000
11	A	367	GLY	0	0.005	0.004	28.205	0.016	0.016	0.000	0.000	0.000	0.000
12	A	368	LEU	0	-0.028	-0.007	27.124	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	369	ASP	-1	-0.811	-0.892	28.132	-0.227	-0.227	0.000	0.000	0.000	0.000
14	A	370	PRO	0	0.005	0.002	25.582	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	371	GLN	0	-0.107	-0.076	27.193	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	372	VAL	0	-0.066	-0.046	30.185	0.000	0.000	0.000	0.000	0.000	0.000
17	A	373	ASP	-1	-0.803	-0.852	27.903	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	374	GLU	-1	-0.766	-0.874	25.815	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	375	ILE	0	-0.016	-0.012	19.324	0.010	0.010	0.000	0.000	0.000	0.000
20	A	376	ILE	0	-0.006	0.001	23.283	0.005	0.005	0.000	0.000	0.000	0.000
21	A	377	GLU	-1	-0.852	-0.923	21.070	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	378	ILE	0	-0.016	0.006	15.519	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	379	GLY	0	0.050	0.029	16.489	0.054	0.054	0.000	0.000	0.000	0.000
24	A	380	ALA	0	-0.041	-0.033	11.230	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	381	VAL	0	0.029	0.017	9.841	0.132	0.132	0.000	0.000	0.000	0.000
26	A	382	LYS	1	0.816	0.913	4.041	-0.214	-0.028	0.000	-0.026	-0.160	0.000
27	A	383	ILE	0	-0.015	-0.015	4.777	0.124	0.306	-0.001	-0.031	-0.149	0.000
28	A	384	GLN	0	0.005	-0.020	2.072	-11.334	-8.016	5.799	-4.250	-4.867	0.007
29	A	385	GLY	0	0.007	0.006	3.678	-2.259	-2.202	0.010	-0.009	-0.059	0.000
30	A	386	GLY	0	-0.040	-0.017	6.341	-0.795	-0.795	0.000	0.000	0.000	0.000
31	A	387	GLN	0	-0.034	-0.018	7.345	-0.758	-0.758	0.000	0.000	0.000	0.000
32	A	388	ILE	0	0.039	0.018	7.089	0.794	0.794	0.000	0.000	0.000	0.000
33	A	389	VAL	0	-0.065	-0.035	5.116	-0.040	0.024	-0.001	0.000	-0.062	0.000
34	A	390	ASP	-1	-0.835	-0.913	7.537	0.284	0.284	0.000	0.000	0.000	0.000
35	A	391	GLU	-1	-0.978	-0.995	9.426	0.626	0.626	0.000	0.000	0.000	0.000
36	A	392	TYR	0	-0.038	-0.032	11.826	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	393	HIS	0	-0.082	-0.062	13.878	0.003	0.003	0.000	0.000	0.000	0.000
38	A	394	THR	0	-0.013	-0.009	17.431	0.003	0.003	0.000	0.000	0.000	0.000
39	A	395	LEU	0	-0.003	0.017	20.069	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	396	ILE	0	-0.058	-0.036	20.085	0.000	0.000	0.000	0.000	0.000	0.000
41	A	397	LYS	1	0.795	0.881	24.466	0.098	0.098	0.000	0.000	0.000	0.000
42	A	398	PRO	0	-0.051	-0.011	27.669	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	399	SER	0	-0.028	-0.052	28.865	0.011	0.011	0.000	0.000	0.000	0.000
44	A	400	ARG	1	0.856	0.934	31.328	0.158	0.158	0.000	0.000	0.000	0.000
45	A	401	GLU	-1	-0.910	-0.947	32.418	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	402	ILE	0	0.048	0.030	29.825	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	403	SER	0	0.021	0.020	33.051	0.012	0.012	0.000	0.000	0.000	0.000
48	A	404	ARG	1	1.014	0.983	34.978	0.056	0.056	0.000	0.000	0.000	0.000
49	A	405	LYS	1	0.854	0.904	36.185	0.067	0.067	0.000	0.000	0.000	0.000
50	A	406	SER	0	0.071	0.040	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	407	SER	0	-0.017	-0.012	31.804	0.002	0.002	0.000	0.000	0.000	0.000
52	A	408	GLU	-1	-0.946	-0.959	33.482	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	409	ILE	0	-0.056	-0.023	29.806	0.007	0.007	0.000	0.000	0.000	0.000
54	A	410	THR	0	0.028	0.005	27.889	0.007	0.007	0.000	0.000	0.000	0.000
55	A	411	GLY	0	-0.023	0.003	28.713	0.009	0.009	0.000	0.000	0.000	0.000
56	A	412	ILE	0	0.012	0.007	25.662	0.010	0.010	0.000	0.000	0.000	0.000
57	A	413	THR	0	0.010	-0.013	30.103	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	414	GLN	0	-0.039	-0.046	32.086	0.002	0.002	0.000	0.000	0.000	0.000
59	A	415	GLU	-1	-0.916	-0.953	33.316	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	416	MET	0	-0.043	0.010	28.829	0.003	0.003	0.000	0.000	0.000	0.000
61	A	417	LEU	0	0.032	0.013	27.368	0.000	0.000	0.000	0.000	0.000	0.000
62	A	418	GLU	-1	-0.860	-0.906	29.990	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	419	ASN	0	-0.006	-0.004	30.128	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	420	LYS	1	0.791	0.910	25.476	0.051	0.051	0.000	0.000	0.000	0.000
65	A	421	ARG	1	0.805	0.866	19.444	0.163	0.163	0.000	0.000	0.000	0.000
66	A	422	SER	0	0.018	-0.004	25.395	0.004	0.004	0.000	0.000	0.000	0.000
67	A	423	ILE	0	0.044	0.009	22.609	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	424	GLU	-1	-0.856	-0.917	21.806	-0.263	-0.263	0.000	0.000	0.000	0.000
69	A	425	GLU	-1	-0.882	-0.919	22.552	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	426	VAL	0	0.000	-0.005	18.746	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	427	LEU	0	0.003	0.006	17.021	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	428	PRO	0	-0.009	-0.012	16.113	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	429	GLU	-1	-0.787	-0.835	15.475	-0.255	-0.255	0.000	0.000	0.000	0.000
74	A	430	PHE	0	0.022	0.002	12.337	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	431	LEU	0	-0.025	-0.042	11.785	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	432	GLY	0	-0.010	0.012	10.818	-0.226	-0.226	0.000	0.000	0.000	0.000
77	A	433	PHE	0	-0.051	-0.002	9.481	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	434	LEU	0	-0.049	-0.032	7.246	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	435	GLU	-1	-0.744	-0.868	6.753	-1.770	-1.770	0.000	0.000	0.000	0.000
80	A	436	ASP	-1	-0.999	-0.995	2.798	-12.502	-10.471	1.091	-1.369	-1.753	-0.016
81	A	437	SER	0	-0.023	-0.033	2.357	0.094	1.165	1.021	-0.988	-1.104	0.001
82	A	438	ILE	0	-0.036	0.007	3.169	2.298	2.157	0.046	0.544	-0.448	-0.001
83	A	439	ILE	0	0.027	0.017	5.838	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	440	VAL	0	-0.029	-0.033	7.790	0.066	0.066	0.000	0.000	0.000	0.000
85	A	441	ALA	0	0.090	0.055	10.626	0.133	0.133	0.000	0.000	0.000	0.000
86	A	442	HIS	0	0.015	0.008	14.404	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	443	ASN	0	-0.057	-0.036	17.583	0.013	0.013	0.000	0.000	0.000	0.000
88	A	444	ALA	0	0.048	0.028	15.574	0.004	0.004	0.000	0.000	0.000	0.000
89	A	445	ASN	0	-0.026	-0.001	17.537	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	446	PHE	0	-0.008	0.008	19.852	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	447	ASP	-1	-0.745	-0.883	16.835	-0.396	-0.396	0.000	0.000	0.000	0.000
92	A	448	TYR	0	-0.032	-0.040	13.076	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	449	ARG	1	0.858	0.918	16.773	0.379	0.379	0.000	0.000	0.000	0.000
94	A	450	PHE	0	0.050	0.016	20.257	0.003	0.003	0.000	0.000	0.000	0.000
95	A	451	LEU	0	0.011	0.015	13.026	0.012	0.012	0.000	0.000	0.000	0.000
96	A	452	ARG	1	0.825	0.887	17.341	0.671	0.671	0.000	0.000	0.000	0.000
97	A	453	LEU	0	-0.074	-0.025	18.322	0.023	0.023	0.000	0.000	0.000	0.000
98	A	454	TRP	0	0.042	-0.006	20.608	0.029	0.029	0.000	0.000	0.000	0.000
99	A	455	ILE	0	0.014	0.017	14.882	0.022	0.022	0.000	0.000	0.000	0.000
100	A	456	LYS	1	0.819	0.901	19.478	0.501	0.501	0.000	0.000	0.000	0.000
101	A	457	LYS	1	0.770	0.900	22.465	0.316	0.316	0.000	0.000	0.000	0.000
102	A	458	VAL	0	0.004	0.004	21.391	0.023	0.023	0.000	0.000	0.000	0.000
103	A	459	MET	0	-0.016	-0.001	17.507	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	460	GLY	0	-0.023	0.006	22.144	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	461	LEU	0	-0.028	-0.023	16.756	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	462	ASP	-1	-0.888	-0.928	20.200	-0.496	-0.496	0.000	0.000	0.000	0.000
107	A	463	TRP	0	0.022	-0.005	11.085	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	464	GLU	-1	-0.804	-0.853	14.456	-0.718	-0.718	0.000	0.000	0.000	0.000
109	A	465	ARG	1	0.806	0.905	7.004	2.544	2.544	0.000	0.000	0.000	0.000
110	A	466	PRO	0	-0.011	-0.004	9.012	0.220	0.220	0.000	0.000	0.000	0.000
111	A	467	TYR	0	0.012	0.010	9.622	-0.234	-0.234	0.000	0.000	0.000	0.000
112	A	468	ILE	0	-0.030	-0.010	7.696	0.169	0.169	0.000	0.000	0.000	0.000
113	A	469	ASP	-1	-0.750	-0.885	11.676	-0.367	-0.367	0.000	0.000	0.000	0.000
114	A	470	THR	0	0.033	-0.025	13.197	0.038	0.038	0.000	0.000	0.000	0.000
115	A	471	LEU	0	-0.051	-0.003	15.522	0.076	0.076	0.000	0.000	0.000	0.000
116	A	472	ALA	0	0.011	-0.006	17.094	0.044	0.044	0.000	0.000	0.000	0.000
117	A	473	LEU	0	0.018	0.015	12.261	0.046	0.046	0.000	0.000	0.000	0.000
118	A	474	ALA	0	0.046	0.025	16.993	0.050	0.050	0.000	0.000	0.000	0.000
119	A	475	LYS	1	0.855	0.927	19.923	0.168	0.168	0.000	0.000	0.000	0.000
120	A	476	SER	0	-0.090	-0.052	18.985	0.014	0.014	0.000	0.000	0.000	0.000
121	A	477	LEU	0	0.003	0.009	16.958	0.023	0.023	0.000	0.000	0.000	0.000
122	A	478	LEU	0	-0.006	0.001	20.687	0.026	0.026	0.000	0.000	0.000	0.000
123	A	479	LYS	1	0.899	0.952	24.060	0.051	0.051	0.000	0.000	0.000	0.000
124	A	480	LEU	0	0.044	0.032	24.699	0.014	0.014	0.000	0.000	0.000	0.000
125	A	481	ARG	1	0.940	0.961	28.244	0.006	0.006	0.000	0.000	0.000	0.000
126	A	482	SER	0	-0.001	-0.004	27.554	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	483	TYR	0	0.030	-0.011	23.344	0.005	0.005	0.000	0.000	0.000	0.000
128	A	484	SER	0	0.077	0.054	23.111	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	485	LEU	0	0.086	0.048	18.471	0.015	0.015	0.000	0.000	0.000	0.000
130	A	486	ASP	-1	-0.765	-0.868	22.013	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	487	SER	0	-0.016	-0.002	24.928	0.013	0.013	0.000	0.000	0.000	0.000
132	A	488	VAL	0	-0.019	-0.019	19.597	0.007	0.007	0.000	0.000	0.000	0.000
133	A	489	VAL	0	0.017	0.007	20.155	0.023	0.023	0.000	0.000	0.000	0.000
134	A	490	GLU	-1	-0.956	-0.975	22.426	0.049	0.049	0.000	0.000	0.000	0.000
135	A	491	LYS	1	0.847	0.936	24.265	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	492	LEU	0	-0.034	-0.026	18.425	0.004	0.004	0.000	0.000	0.000	0.000
137	A	493	GLY	0	-0.014	0.005	22.443	0.029	0.029	0.000	0.000	0.000	0.000
138	A	494	LEU	0	-0.033	-0.015	17.916	0.021	0.021	0.000	0.000	0.000	0.000
139	A	495	GLY	0	-0.009	0.014	21.915	0.001	0.001	0.000	0.000	0.000	0.000
140	A	496	PRO	0	-0.002	-0.006	24.784	0.016	0.016	0.000	0.000	0.000	0.000
141	A	497	PHE	0	0.064	0.008	20.716	0.015	0.015	0.000	0.000	0.000	0.000
142	A	498	ARG	1	0.887	0.929	23.687	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	499	HIS	0	-0.061	-0.019	25.118	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	500	HIS	0	0.005	-0.021	23.364	0.016	0.016	0.000	0.000	0.000	0.000
145	A	501	ARG	1	0.866	0.910	26.431	-0.115	-0.115	0.000	0.000	0.000	0.000
146	A	502	ALA	0	-0.011	-0.002	28.326	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	503	LEU	0	0.041	0.020	22.520	0.004	0.004	0.000	0.000	0.000	0.000
148	A	504	ASP	-1	-0.772	-0.857	26.846	0.115	0.115	0.000	0.000	0.000	0.000
149	A	505	ASP	-1	-0.782	-0.876	29.050	0.110	0.110	0.000	0.000	0.000	0.000
150	A	506	ALA	0	-0.019	0.006	28.013	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	507	ARG	1	0.879	0.931	24.709	-0.129	-0.129	0.000	0.000	0.000	0.000
152	A	508	VAL	0	0.030	0.012	28.632	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	509	THR	0	-0.031	-0.031	32.300	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	510	ALA	0	0.000	0.003	28.904	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	511	GLN	0	-0.002	-0.008	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	512	VAL	0	-0.018	-0.003	32.009	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	513	PHE	0	-0.017	-0.009	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	514	LEU	0	0.019	-0.005	28.766	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	515	ARG	1	0.803	0.866	33.291	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	516	PHE	0	-0.029	-0.034	36.444	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	517	VAL	0	-0.052	-0.019	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	518	GLU	-1	-0.833	-0.854	35.815	0.043	0.043	0.000	0.000	0.000	0.000
163	A	519	MET	0	-0.064	-0.027	37.567	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	520	MET	0	-0.021	-0.003	41.189	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:357:THR)