FMO DATABASE

FMODB ID: 4J9QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1581504.966646
FMO2-HF: Nuclear repulsion	1515985.611564
FMO2-HF: Total energy	-65519.355082
FMO2-MP2: Total energy	-65712.681304

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.
-18.82	-9.178	4.977	-6.492	-8.128	-0.029

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 : -0.007 / q_NPA : 0.005

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	0.014	3.896	0.068	2.736	-0.021	-1.462	-1.186	0.004
4	A	360	VAL	0	-0.047	-0.023	6.805	-0.470	-0.470	0.000	0.000	0.000	0.000
5	A	361	LEU	0	-0.030	-0.027	10.070	0.115	0.115	0.000	0.000	0.000	0.000
6	A	362	ASP	-1	-0.946	-0.964	12.968	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	363	PHE	0	-0.049	-0.020	15.262	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	364	GLU	-1	-0.798	-0.894	19.190	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	365	THR	0	-0.060	-0.060	22.745	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	366	THR	0	-0.051	-0.034	25.037	0.012	0.012	0.000	0.000	0.000	0.000
11	A	367	GLY	0	0.007	0.007	27.709	0.011	0.011	0.000	0.000	0.000	0.000
12	A	368	LEU	0	-0.022	-0.021	26.161	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	369	ASP	-1	-0.872	-0.928	27.643	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	370	PRO	0	0.023	0.003	25.783	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	371	GLN	0	-0.089	-0.058	27.027	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	372	VAL	0	-0.102	-0.060	29.638	0.004	0.004	0.000	0.000	0.000	0.000
17	A	373	ASP	-1	-0.805	-0.869	27.561	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	374	GLU	-1	-0.806	-0.928	25.400	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	375	ILE	0	0.002	0.004	19.059	0.008	0.008	0.000	0.000	0.000	0.000
20	A	376	ILE	0	0.013	-0.004	22.797	0.001	0.001	0.000	0.000	0.000	0.000
21	A	377	GLU	-1	-0.863	-0.924	20.204	0.079	0.079	0.000	0.000	0.000	0.000
22	A	378	ILE	0	-0.009	0.008	14.629	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	379	GLY	0	0.049	0.026	15.824	0.043	0.043	0.000	0.000	0.000	0.000
24	A	380	ALA	0	-0.049	-0.027	10.383	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	381	VAL	0	0.049	0.033	9.149	0.096	0.096	0.000	0.000	0.000	0.000
26	A	382	LYS	1	0.851	0.932	3.372	-1.238	-0.753	0.010	-0.130	-0.365	0.001
27	A	383	ILE	0	-0.007	-0.008	4.696	-0.254	-0.057	-0.001	-0.032	-0.163	0.000
28	A	384	GLN	0	-0.004	-0.024	2.651	-3.572	-0.402	1.331	-2.203	-2.298	-0.012
29	A	385	GLY	0	0.017	0.013	3.823	-1.727	-1.669	0.005	-0.024	-0.039	0.000
30	A	386	GLY	0	-0.049	-0.026	6.583	-0.603	-0.603	0.000	0.000	0.000	0.000
31	A	387	GLN	0	-0.004	-0.007	7.185	-0.565	-0.565	0.000	0.000	0.000	0.000
32	A	388	ILE	0	0.018	0.019	6.920	0.753	0.753	0.000	0.000	0.000	0.000
33	A	389	VAL	0	-0.078	-0.039	5.359	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	390	ASP	-1	-0.881	-0.938	8.228	0.648	0.648	0.000	0.000	0.000	0.000
35	A	391	GLU	-1	-0.945	-0.982	9.476	0.918	0.918	0.000	0.000	0.000	0.000
36	A	392	TYR	0	-0.058	-0.054	11.490	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	393	HIS	0	-0.079	-0.079	13.270	0.005	0.005	0.000	0.000	0.000	0.000
38	A	394	THR	0	-0.040	-0.009	16.839	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	395	LEU	0	-0.016	0.000	19.670	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	396	ILE	0	-0.040	-0.016	19.498	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	397	LYS	1	0.881	0.933	23.706	0.044	0.044	0.000	0.000	0.000	0.000
42	A	398	PRO	0	-0.006	0.008	27.111	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	399	SER	0	-0.053	-0.034	28.587	0.007	0.007	0.000	0.000	0.000	0.000
44	A	400	ARG	1	0.896	0.949	31.240	0.100	0.100	0.000	0.000	0.000	0.000
45	A	401	GLU	-1	-0.947	-0.960	32.066	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	402	ILE	0	0.041	0.025	29.632	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	403	SER	0	0.021	0.008	32.833	0.008	0.008	0.000	0.000	0.000	0.000
48	A	404	ARG	1	1.036	0.990	34.694	0.022	0.022	0.000	0.000	0.000	0.000
49	A	405	LYS	1	0.971	0.985	35.895	0.040	0.040	0.000	0.000	0.000	0.000
50	A	406	SER	0	0.041	0.026	31.032	0.001	0.001	0.000	0.000	0.000	0.000
51	A	407	SER	0	-0.038	-0.005	31.268	0.003	0.003	0.000	0.000	0.000	0.000
52	A	408	GLU	-1	-1.026	-1.011	32.543	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	409	ILE	0	-0.064	-0.029	29.227	0.006	0.006	0.000	0.000	0.000	0.000
54	A	410	THR	0	0.011	0.003	27.157	0.008	0.008	0.000	0.000	0.000	0.000
55	A	411	GLY	0	-0.010	0.010	27.661	0.012	0.012	0.000	0.000	0.000	0.000
56	A	412	ILE	0	-0.015	0.001	24.991	0.007	0.007	0.000	0.000	0.000	0.000
57	A	413	THR	0	-0.003	-0.025	29.512	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	414	GLN	0	0.008	-0.019	31.594	0.002	0.002	0.000	0.000	0.000	0.000
59	A	415	GLU	-1	-0.892	-0.940	33.089	0.009	0.009	0.000	0.000	0.000	0.000
60	A	416	MET	0	-0.064	-0.022	27.806	0.002	0.002	0.000	0.000	0.000	0.000
61	A	417	LEU	0	0.008	-0.012	26.654	0.003	0.003	0.000	0.000	0.000	0.000
62	A	418	GLU	-1	-0.953	-0.956	29.726	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	419	ASN	0	0.040	0.003	28.739	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	420	LYS	1	0.813	0.940	25.027	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	421	ARG	1	0.932	0.947	18.407	0.042	0.042	0.000	0.000	0.000	0.000
66	A	422	SER	0	0.073	0.048	25.174	0.004	0.004	0.000	0.000	0.000	0.000
67	A	423	ILE	0	0.062	0.005	21.369	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	424	GLU	-1	-0.972	-0.986	21.314	-0.171	-0.171	0.000	0.000	0.000	0.000
69	A	425	GLU	-1	-0.938	-0.967	22.112	-0.116	-0.116	0.000	0.000	0.000	0.000
70	A	426	VAL	0	-0.012	0.008	17.877	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	427	LEU	0	0.022	-0.002	16.572	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	428	PRO	0	0.002	0.011	15.438	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	429	GLU	-1	-0.812	-0.854	14.403	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	430	PHE	0	0.004	-0.004	11.385	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	431	LEU	0	-0.057	-0.057	11.153	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	432	GLY	0	0.004	0.016	10.378	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	433	PHE	0	-0.026	0.006	8.640	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	434	LEU	0	-0.101	-0.047	6.594	0.015	0.015	0.000	0.000	0.000	0.000
79	A	435	GLU	-1	-0.843	-0.976	6.288	-1.308	-1.308	0.000	0.000	0.000	0.000
80	A	436	ASP	-1	-0.987	-0.974	2.471	-13.516	-10.854	1.834	-2.120	-2.376	-0.027
81	A	437	SER	0	-0.068	-0.059	2.092	-1.394	-0.652	1.815	-1.326	-1.232	0.005
82	A	438	ILE	0	-0.021	0.016	3.107	1.914	1.574	0.004	0.805	-0.469	0.000
83	A	439	ILE	0	0.023	0.012	5.470	0.345	0.345	0.000	0.000	0.000	0.000
84	A	440	VAL	0	-0.021	-0.005	7.937	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	441	ALA	0	0.052	0.033	10.617	0.130	0.130	0.000	0.000	0.000	0.000
86	A	442	HIS	0	0.049	0.034	14.267	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	443	ASN	0	-0.055	-0.029	17.548	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	444	ALA	0	0.053	0.026	15.484	0.000	0.000	0.000	0.000	0.000	0.000
89	A	445	ASN	0	-0.063	-0.030	17.381	0.004	0.004	0.000	0.000	0.000	0.000
90	A	446	PHE	0	-0.005	0.005	19.756	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	447	ASP	-1	-0.714	-0.875	17.000	-0.206	-0.206	0.000	0.000	0.000	0.000
92	A	448	TYR	0	-0.060	-0.020	12.855	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	449	ARG	1	0.890	0.929	16.439	0.279	0.279	0.000	0.000	0.000	0.000
94	A	450	PHE	0	0.014	0.015	19.606	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	451	LEU	0	0.069	0.039	12.862	0.004	0.004	0.000	0.000	0.000	0.000
96	A	452	ARG	1	0.867	0.956	17.261	0.537	0.537	0.000	0.000	0.000	0.000
97	A	453	LEU	0	-0.044	-0.022	17.980	0.009	0.009	0.000	0.000	0.000	0.000
98	A	454	TRP	0	0.016	-0.015	20.408	0.015	0.015	0.000	0.000	0.000	0.000
99	A	455	ILE	0	0.006	0.019	14.590	0.012	0.012	0.000	0.000	0.000	0.000
100	A	456	LYS	1	0.877	0.938	19.139	0.381	0.381	0.000	0.000	0.000	0.000
101	A	457	LYS	1	0.830	0.929	21.817	0.237	0.237	0.000	0.000	0.000	0.000
102	A	458	VAL	0	-0.006	0.003	21.409	0.013	0.013	0.000	0.000	0.000	0.000
103	A	459	MET	0	-0.012	0.000	17.136	0.000	0.000	0.000	0.000	0.000	0.000
104	A	460	GLY	0	-0.040	0.002	22.073	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	461	LEU	0	0.011	0.002	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	462	ASP	-1	-0.906	-0.941	19.767	-0.400	-0.400	0.000	0.000	0.000	0.000
107	A	463	TRP	0	-0.009	-0.022	10.861	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	464	GLU	-1	-0.904	-0.970	14.229	-0.620	-0.620	0.000	0.000	0.000	0.000
109	A	465	ARG	1	0.938	1.012	7.205	1.919	1.919	0.000	0.000	0.000	0.000
110	A	466	PRO	0	0.003	0.022	8.133	0.211	0.211	0.000	0.000	0.000	0.000
111	A	467	TYR	0	-0.026	-0.026	9.291	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	468	ILE	0	-0.010	-0.007	8.096	0.106	0.106	0.000	0.000	0.000	0.000
113	A	469	ASP	-1	-0.740	-0.883	11.837	-0.224	-0.224	0.000	0.000	0.000	0.000
114	A	470	THR	0	-0.010	-0.042	13.275	0.017	0.017	0.000	0.000	0.000	0.000
115	A	471	LEU	0	-0.047	-0.012	15.543	0.053	0.053	0.000	0.000	0.000	0.000
116	A	472	ALA	0	0.003	-0.006	17.287	0.026	0.026	0.000	0.000	0.000	0.000
117	A	473	LEU	0	0.002	-0.005	12.494	0.030	0.030	0.000	0.000	0.000	0.000
118	A	474	ALA	0	0.049	0.032	17.307	0.034	0.034	0.000	0.000	0.000	0.000
119	A	475	LYS	1	0.901	0.959	20.162	0.123	0.123	0.000	0.000	0.000	0.000
120	A	476	SER	0	-0.105	-0.055	19.240	0.015	0.015	0.000	0.000	0.000	0.000
121	A	477	LEU	0	0.006	-0.005	17.271	0.017	0.017	0.000	0.000	0.000	0.000
122	A	478	LEU	0	0.004	0.010	21.380	0.022	0.022	0.000	0.000	0.000	0.000
123	A	479	LYS	1	0.890	0.967	24.306	0.024	0.024	0.000	0.000	0.000	0.000
124	A	480	LEU	0	0.001	0.003	24.847	0.013	0.013	0.000	0.000	0.000	0.000
125	A	481	ARG	1	0.941	0.954	28.617	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	482	SER	0	0.010	0.006	28.597	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	483	TYR	0	0.056	0.022	23.395	0.007	0.007	0.000	0.000	0.000	0.000
128	A	484	SER	0	0.045	0.041	23.094	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	485	LEU	0	0.069	0.028	18.709	0.005	0.005	0.000	0.000	0.000	0.000
130	A	486	ASP	-1	-0.813	-0.910	22.199	0.049	0.049	0.000	0.000	0.000	0.000
131	A	487	SER	0	-0.042	-0.027	25.183	0.010	0.010	0.000	0.000	0.000	0.000
132	A	488	VAL	0	-0.013	-0.022	19.785	0.008	0.008	0.000	0.000	0.000	0.000
133	A	489	VAL	0	0.041	0.016	20.396	0.016	0.016	0.000	0.000	0.000	0.000
134	A	490	GLU	-1	-0.978	-0.978	22.508	0.077	0.077	0.000	0.000	0.000	0.000
135	A	491	LYS	1	0.883	0.949	24.319	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	492	LEU	0	-0.056	-0.035	18.457	0.000	0.000	0.000	0.000	0.000	0.000
137	A	493	GLY	0	-0.010	0.011	22.402	0.024	0.024	0.000	0.000	0.000	0.000
138	A	494	LEU	0	-0.021	-0.021	18.175	0.019	0.019	0.000	0.000	0.000	0.000
139	A	495	GLY	0	-0.035	0.020	21.992	0.009	0.009	0.000	0.000	0.000	0.000
140	A	496	PRO	0	-0.003	-0.012	24.583	0.013	0.013	0.000	0.000	0.000	0.000
141	A	497	PHE	0	0.020	-0.023	21.429	0.018	0.018	0.000	0.000	0.000	0.000
142	A	498	ARG	1	1.003	1.013	23.417	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	499	HIS	0	-0.057	-0.007	25.075	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	500	HIS	0	0.025	-0.019	23.485	0.019	0.019	0.000	0.000	0.000	0.000
145	A	501	ARG	1	0.927	0.994	26.454	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	502	ALA	0	0.000	-0.011	28.414	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	503	LEU	0	0.027	0.027	22.477	0.003	0.003	0.000	0.000	0.000	0.000
148	A	504	ASP	-1	-0.822	-0.915	26.577	0.158	0.158	0.000	0.000	0.000	0.000
149	A	505	ASP	-1	-0.816	-0.937	28.765	0.127	0.127	0.000	0.000	0.000	0.000
150	A	506	ALA	0	-0.051	-0.003	27.797	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	507	ARG	1	0.963	0.983	23.306	-0.196	-0.196	0.000	0.000	0.000	0.000
152	A	508	VAL	0	0.004	0.006	28.350	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	509	THR	0	-0.018	-0.039	31.980	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	510	ALA	0	-0.009	0.006	28.808	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	511	GLN	0	0.020	0.007	29.749	0.001	0.001	0.000	0.000	0.000	0.000
156	A	512	VAL	0	-0.026	0.001	32.063	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	513	PHE	0	-0.029	-0.018	31.546	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	514	LEU	0	0.005	-0.023	28.536	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	515	ARG	1	0.964	1.002	33.139	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	516	PHE	0	0.031	-0.007	36.279	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	517	VAL	0	-0.086	-0.032	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	518	GLU	-1	-0.980	-0.972	35.399	0.069	0.069	0.000	0.000	0.000	0.000
163	A	519	MET	0	-0.086	-0.043	37.368	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	520	MET	0	-0.025	-0.002	40.932	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)