FMO DATABASE

FMODB ID: 5J2RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1581510.036428
FMO2-HF: Nuclear repulsion	1515988.987176
FMO2-HF: Total energy	-65521.049251
FMO2-MP2: Total energy	-65714.288072

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.
-17.856	-7.559	4.418	-6.495	-8.22	-0.025

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 : -0.010 / q_NPA : 0.003

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	0.052	0.025	3.896	0.165	2.877	-0.020	-1.495	-1.197	0.003
4	A	360	VAL	0	-0.050	-0.025	6.912	-0.457	-0.457	0.000	0.000	0.000	0.000
5	A	361	LEU	0	-0.054	-0.031	10.066	0.114	0.114	0.000	0.000	0.000	0.000
6	A	362	ASP	-1	-0.958	-0.964	13.069	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	363	PHE	0	-0.038	-0.026	14.784	0.001	0.001	0.000	0.000	0.000	0.000
8	A	364	GLU	-1	-0.797	-0.893	19.304	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	365	THR	0	-0.060	-0.055	22.780	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	366	THR	0	-0.055	-0.051	25.028	0.011	0.011	0.000	0.000	0.000	0.000
11	A	367	GLY	0	0.007	0.000	27.660	0.011	0.011	0.000	0.000	0.000	0.000
12	A	368	LEU	0	-0.018	-0.015	26.907	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	369	ASP	-1	-0.839	-0.905	27.676	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	370	PRO	0	0.016	-0.003	25.661	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	371	GLN	0	-0.116	-0.081	27.056	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	372	VAL	0	-0.108	-0.061	29.611	0.004	0.004	0.000	0.000	0.000	0.000
17	A	373	ASP	-1	-0.805	-0.847	27.467	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	374	GLU	-1	-0.803	-0.922	25.317	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	375	ILE	0	-0.001	0.001	18.924	0.007	0.007	0.000	0.000	0.000	0.000
20	A	376	ILE	0	0.008	0.001	22.876	0.001	0.001	0.000	0.000	0.000	0.000
21	A	377	GLU	-1	-0.866	-0.931	20.397	0.069	0.069	0.000	0.000	0.000	0.000
22	A	378	ILE	0	-0.018	0.003	14.953	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	379	GLY	0	0.067	0.036	15.873	0.041	0.041	0.000	0.000	0.000	0.000
24	A	380	ALA	0	-0.041	-0.029	10.503	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	381	VAL	0	0.043	0.025	9.291	0.108	0.108	0.000	0.000	0.000	0.000
26	A	382	LYS	1	0.813	0.925	3.949	-1.061	-0.781	0.002	-0.057	-0.225	0.000
27	A	383	ILE	0	-0.011	-0.016	4.696	-0.256	-0.061	-0.001	-0.034	-0.160	0.000
28	A	384	GLN	0	0.006	-0.015	2.408	-5.011	-1.166	1.622	-2.642	-2.825	-0.012
29	A	385	GLY	0	0.013	0.009	3.808	-1.727	-1.659	0.005	-0.022	-0.051	0.000
30	A	386	GLY	0	-0.046	-0.024	6.520	-0.572	-0.572	0.000	0.000	0.000	0.000
31	A	387	GLN	0	-0.005	-0.008	7.141	-0.572	-0.572	0.000	0.000	0.000	0.000
32	A	388	ILE	0	0.019	0.021	6.914	0.752	0.752	0.000	0.000	0.000	0.000
33	A	389	VAL	0	-0.068	-0.033	5.125	-0.154	-0.086	-0.001	-0.001	-0.066	0.000
34	A	390	ASP	-1	-0.834	-0.916	7.754	0.548	0.548	0.000	0.000	0.000	0.000
35	A	391	GLU	-1	-0.942	-0.977	9.386	0.837	0.837	0.000	0.000	0.000	0.000
36	A	392	TYR	0	-0.042	-0.039	11.591	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	393	HIS	0	-0.101	-0.077	13.245	0.016	0.016	0.000	0.000	0.000	0.000
38	A	394	THR	0	-0.044	-0.007	16.852	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	395	LEU	0	0.022	0.010	19.721	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	396	ILE	0	-0.039	-0.021	19.465	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	397	LYS	1	0.805	0.897	23.844	0.039	0.039	0.000	0.000	0.000	0.000
42	A	398	PRO	0	-0.032	-0.001	27.287	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	399	SER	0	-0.058	-0.046	28.787	0.007	0.007	0.000	0.000	0.000	0.000
44	A	400	ARG	1	0.890	0.954	31.459	0.095	0.095	0.000	0.000	0.000	0.000
45	A	401	GLU	-1	-0.909	-0.942	32.282	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	402	ILE	0	0.038	0.020	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	403	SER	0	0.006	0.000	33.025	0.008	0.008	0.000	0.000	0.000	0.000
48	A	404	ARG	1	1.023	0.981	34.832	0.022	0.022	0.000	0.000	0.000	0.000
49	A	405	LYS	1	0.981	0.994	35.957	0.034	0.034	0.000	0.000	0.000	0.000
50	A	406	SER	0	0.017	0.016	31.101	0.002	0.002	0.000	0.000	0.000	0.000
51	A	407	SER	0	-0.018	-0.013	31.357	0.002	0.002	0.000	0.000	0.000	0.000
52	A	408	GLU	-1	-1.026	-1.009	32.609	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	409	ILE	0	-0.068	-0.034	29.348	0.006	0.006	0.000	0.000	0.000	0.000
54	A	410	THR	0	0.023	0.014	27.232	0.007	0.007	0.000	0.000	0.000	0.000
55	A	411	GLY	0	-0.014	0.009	27.715	0.011	0.011	0.000	0.000	0.000	0.000
56	A	412	ILE	0	-0.006	0.004	25.072	0.007	0.007	0.000	0.000	0.000	0.000
57	A	413	THR	0	0.009	-0.017	29.569	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	414	GLN	0	-0.015	-0.036	31.693	0.004	0.004	0.000	0.000	0.000	0.000
59	A	415	GLU	-1	-0.923	-0.955	33.186	0.010	0.010	0.000	0.000	0.000	0.000
60	A	416	MET	0	-0.057	-0.003	28.183	0.001	0.001	0.000	0.000	0.000	0.000
61	A	417	LEU	0	0.016	0.003	27.024	0.004	0.004	0.000	0.000	0.000	0.000
62	A	418	GLU	-1	-0.869	-0.917	29.817	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	419	ASN	0	-0.003	-0.015	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	420	LYS	1	0.819	0.936	24.855	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	421	ARG	1	0.803	0.860	18.808	0.057	0.057	0.000	0.000	0.000	0.000
66	A	422	SER	0	0.026	0.010	25.290	0.005	0.005	0.000	0.000	0.000	0.000
67	A	423	ILE	0	0.067	0.008	22.089	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	424	GLU	-1	-0.894	-0.928	21.523	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	425	GLU	-1	-0.877	-0.932	22.297	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	426	VAL	0	-0.004	0.015	18.020	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	427	LEU	0	0.011	0.002	16.630	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	428	PRO	0	0.011	0.011	15.658	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	429	GLU	-1	-0.772	-0.832	14.568	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	430	PHE	0	0.008	-0.006	11.628	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	431	LEU	0	-0.043	-0.053	11.344	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	432	GLY	0	-0.020	0.004	10.614	-0.197	-0.197	0.000	0.000	0.000	0.000
77	A	433	PHE	0	-0.069	-0.021	8.619	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	434	LEU	0	-0.063	-0.032	6.736	0.022	0.022	0.000	0.000	0.000	0.000
79	A	435	GLU	-1	-0.777	-0.891	6.185	-1.411	-1.411	0.000	0.000	0.000	0.000
80	A	436	ASP	-1	-1.007	-0.990	2.707	-11.643	-9.213	1.360	-1.704	-2.086	-0.020
81	A	437	SER	0	-0.061	-0.052	2.173	-0.401	0.515	1.437	-1.181	-1.172	0.004
82	A	438	ILE	0	-0.023	0.013	3.151	1.632	1.415	0.014	0.641	-0.438	0.000
83	A	439	ILE	0	0.021	0.013	5.686	0.289	0.289	0.000	0.000	0.000	0.000
84	A	440	VAL	0	-0.018	-0.009	7.882	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	441	ALA	0	0.070	0.043	10.617	0.136	0.136	0.000	0.000	0.000	0.000
86	A	442	HIS	0	0.034	0.012	14.267	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	443	ASN	0	-0.070	-0.036	17.559	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	444	ALA	0	0.053	0.023	15.597	0.004	0.004	0.000	0.000	0.000	0.000
89	A	445	ASN	0	-0.038	-0.012	17.496	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	446	PHE	0	-0.002	0.002	19.886	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	447	ASP	-1	-0.698	-0.868	16.865	-0.201	-0.201	0.000	0.000	0.000	0.000
92	A	448	TYR	0	-0.053	-0.032	12.737	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	449	ARG	1	0.879	0.915	16.510	0.268	0.268	0.000	0.000	0.000	0.000
94	A	450	PHE	0	0.022	0.019	19.687	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	451	LEU	0	0.054	0.037	12.945	0.005	0.005	0.000	0.000	0.000	0.000
96	A	452	ARG	1	0.783	0.872	17.047	0.506	0.506	0.000	0.000	0.000	0.000
97	A	453	LEU	0	-0.047	-0.021	18.020	0.010	0.010	0.000	0.000	0.000	0.000
98	A	454	TRP	0	0.032	-0.015	20.347	0.017	0.017	0.000	0.000	0.000	0.000
99	A	455	ILE	0	0.026	0.030	14.522	0.014	0.014	0.000	0.000	0.000	0.000
100	A	456	LYS	1	0.818	0.899	19.100	0.368	0.368	0.000	0.000	0.000	0.000
101	A	457	LYS	1	0.799	0.926	21.821	0.220	0.220	0.000	0.000	0.000	0.000
102	A	458	VAL	0	0.001	-0.003	21.238	0.012	0.012	0.000	0.000	0.000	0.000
103	A	459	MET	0	-0.008	0.002	17.275	0.001	0.001	0.000	0.000	0.000	0.000
104	A	460	GLY	0	-0.035	0.002	22.005	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	461	LEU	0	0.000	0.001	16.341	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	462	ASP	-1	-0.882	-0.929	19.841	-0.378	-0.378	0.000	0.000	0.000	0.000
107	A	463	TRP	0	0.005	-0.007	10.670	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	464	GLU	-1	-0.785	-0.853	14.376	-0.550	-0.550	0.000	0.000	0.000	0.000
109	A	465	ARG	1	0.891	0.935	7.537	1.671	1.671	0.000	0.000	0.000	0.000
110	A	466	PRO	0	-0.011	0.006	8.374	0.186	0.186	0.000	0.000	0.000	0.000
111	A	467	TYR	0	-0.016	-0.015	9.504	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	468	ILE	0	-0.031	-0.017	8.172	0.114	0.114	0.000	0.000	0.000	0.000
113	A	469	ASP	-1	-0.724	-0.868	11.857	-0.226	-0.226	0.000	0.000	0.000	0.000
114	A	470	THR	0	0.004	-0.032	13.182	0.016	0.016	0.000	0.000	0.000	0.000
115	A	471	LEU	0	-0.068	-0.024	15.553	0.055	0.055	0.000	0.000	0.000	0.000
116	A	472	ALA	0	0.011	-0.004	17.327	0.027	0.027	0.000	0.000	0.000	0.000
117	A	473	LEU	0	0.017	0.006	12.570	0.031	0.031	0.000	0.000	0.000	0.000
118	A	474	ALA	0	0.038	0.029	17.317	0.035	0.035	0.000	0.000	0.000	0.000
119	A	475	LYS	1	0.919	0.961	20.169	0.124	0.124	0.000	0.000	0.000	0.000
120	A	476	SER	0	-0.108	-0.055	19.286	0.010	0.010	0.000	0.000	0.000	0.000
121	A	477	LEU	0	-0.004	-0.007	17.074	0.018	0.018	0.000	0.000	0.000	0.000
122	A	478	LEU	0	0.007	0.014	21.292	0.023	0.023	0.000	0.000	0.000	0.000
123	A	479	LYS	1	0.885	0.958	24.310	0.033	0.033	0.000	0.000	0.000	0.000
124	A	480	LEU	0	0.008	0.006	25.001	0.013	0.013	0.000	0.000	0.000	0.000
125	A	481	ARG	1	0.950	0.955	28.622	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	482	SER	0	0.028	0.016	28.525	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	483	TYR	0	0.023	0.009	23.475	0.005	0.005	0.000	0.000	0.000	0.000
128	A	484	SER	0	0.053	0.049	23.103	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	485	LEU	0	0.080	0.034	18.555	0.005	0.005	0.000	0.000	0.000	0.000
130	A	486	ASP	-1	-0.758	-0.884	22.168	0.046	0.046	0.000	0.000	0.000	0.000
131	A	487	SER	0	-0.043	-0.015	25.153	0.006	0.006	0.000	0.000	0.000	0.000
132	A	488	VAL	0	-0.036	-0.039	19.861	0.008	0.008	0.000	0.000	0.000	0.000
133	A	489	VAL	0	0.033	0.016	20.230	0.014	0.014	0.000	0.000	0.000	0.000
134	A	490	GLU	-1	-0.962	-0.971	22.468	0.068	0.068	0.000	0.000	0.000	0.000
135	A	491	LYS	1	0.875	0.945	24.422	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	492	LEU	0	-0.040	-0.029	18.568	0.000	0.000	0.000	0.000	0.000	0.000
137	A	493	GLY	0	-0.006	0.011	22.393	0.023	0.023	0.000	0.000	0.000	0.000
138	A	494	LEU	0	-0.030	-0.022	17.989	0.019	0.019	0.000	0.000	0.000	0.000
139	A	495	GLY	0	-0.030	0.021	21.961	0.009	0.009	0.000	0.000	0.000	0.000
140	A	496	PRO	0	-0.005	-0.014	24.552	0.013	0.013	0.000	0.000	0.000	0.000
141	A	497	PHE	0	0.041	-0.014	21.007	0.015	0.015	0.000	0.000	0.000	0.000
142	A	498	ARG	1	0.924	0.967	23.499	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	499	HIS	0	-0.075	-0.016	25.065	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	500	HIS	0	0.039	-0.010	23.215	0.020	0.020	0.000	0.000	0.000	0.000
145	A	501	ARG	1	0.878	0.925	26.452	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	502	ALA	0	-0.003	0.001	28.433	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	503	LEU	0	0.048	0.033	22.420	0.002	0.002	0.000	0.000	0.000	0.000
148	A	504	ASP	-1	-0.772	-0.869	26.589	0.150	0.150	0.000	0.000	0.000	0.000
149	A	505	ASP	-1	-0.767	-0.883	28.779	0.122	0.122	0.000	0.000	0.000	0.000
150	A	506	ALA	0	-0.049	-0.006	27.793	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	507	ARG	1	0.880	0.925	24.062	-0.175	-0.175	0.000	0.000	0.000	0.000
152	A	508	VAL	0	0.012	0.004	28.259	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	509	THR	0	-0.016	-0.027	31.897	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	510	ALA	0	-0.013	0.005	28.616	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	511	GLN	0	0.017	0.010	29.708	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	512	VAL	0	-0.024	-0.002	31.977	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	513	PHE	0	-0.026	-0.017	31.619	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	514	LEU	0	0.000	-0.023	28.396	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	515	ARG	1	0.814	0.890	33.018	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	516	PHE	0	0.030	-0.006	36.158	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	517	VAL	0	-0.077	-0.027	34.050	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	518	GLU	-1	-0.838	-0.865	35.223	0.065	0.065	0.000	0.000	0.000	0.000
163	A	519	MET	0	-0.089	-0.047	37.166	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	520	MET	0	-0.016	0.001	40.738	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)