FMO DATABASE

FMODB ID: 2J22R

Calculation Name: 2QN4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QN4

Chain ID: A

ChEMBL ID:

UniProt ID: P29421

Base Structure: X-ray

Registration Date: 2023-06-21

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1588209.342887
FMO2-HF: Nuclear repulsion	1525925.902023
FMO2-HF: Total energy	-62283.440864
FMO2-MP2: Total energy	-62465.353906

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:1:ALA)

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

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.
-0.321	2.252	0.509	-1.351	-1.73	0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.023

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	3	PRO	0	0.025	0.007	3.712	-1.162	0.649	0.007	-1.026	-0.792	0.004
4	A	4	PRO	0	0.033	0.014	5.707	0.347	0.347	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.066	-0.024	7.656	0.018	0.018	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.029	-0.037	9.754	0.008	0.008	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.750	-0.889	13.766	-0.218	-0.218	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.046	-0.063	17.207	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.832	-0.871	19.928	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.007	0.006	17.154	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.050	-0.028	15.311	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.815	-0.899	8.799	-0.794	-0.794	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.066	-0.032	11.974	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.030	0.000	11.003	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.006	12.546	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.880	-0.901	14.371	0.048	0.048	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.032	-0.006	16.450	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.049	-0.040	18.301	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.003	0.005	15.911	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.007	0.002	20.723	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.006	0.011	20.084	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.010	0.002	22.414	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.032	0.016	23.410	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.027	-0.011	22.441	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.037	-0.027	24.213	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.022	0.009	27.938	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.014	0.006	31.479	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.077	-0.048	28.909	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.006	0.006	30.576	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.005	0.005	30.541	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.007	-0.006	27.022	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.047	-0.018	22.814	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.032	-0.027	26.732	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.007	0.008	28.521	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.012	-0.001	30.457	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.043	0.037	33.964	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.815	0.876	35.461	0.035	0.035	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.019	-0.017	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.043	0.036	39.015	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.009	-0.008	38.922	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.047	-0.015	33.918	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.046	0.027	31.854	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	-0.012	31.315	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.004	0.007	30.283	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.016	0.004	24.843	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.029	-0.018	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.033	-0.023	28.532	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.807	-0.874	30.094	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.018	-0.018	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.847	-0.934	34.743	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.766	-0.873	31.668	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.946	0.977	32.359	0.072	0.072	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.819	0.904	33.276	0.061	0.061	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.963	0.972	28.196	0.087	0.087	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.024	0.024	27.729	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.045	-0.024	27.416	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	-0.001	23.409	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.004	-0.012	18.971	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.816	0.913	18.393	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.069	0.031	13.626	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.036	-0.036	13.852	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.074	0.047	9.390	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.044	0.015	11.286	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	0.023	12.035	0.080	0.080	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.051	-0.039	14.132	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.012	-0.008	14.660	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.023	0.019	15.908	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.033	0.006	10.633	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.056	0.018	7.397	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.893	-0.939	9.792	0.383	0.383	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.798	-0.851	5.201	0.258	0.258	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.797	0.867	8.106	-0.339	-0.339	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.029	-0.029	6.623	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.067	-0.038	7.207	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.846	0.914	2.516	0.253	1.015	0.502	-0.325	-0.938	-0.002
76	A	76	VAL	0	-0.005	-0.008	6.657	0.277	0.277	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.038	-0.030	7.219	-0.217	-0.217	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.052	-0.035	6.077	0.194	0.194	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.817	-0.844	8.417	0.045	0.045	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.028	-0.018	10.671	0.072	0.072	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.873	0.939	12.956	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.019	-0.001	15.962	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.924	0.962	18.458	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.044	0.031	21.665	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.027	-0.013	22.991	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.021	0.016	25.057	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.039	0.025	28.860	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.011	-0.006	30.764	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.037	0.007	32.912	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.023	0.004	34.487	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.051	0.015	31.465	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.037	0.023	25.514	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.010	-0.016	25.355	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.854	-0.913	20.520	0.039	0.039	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.004	-0.014	20.535	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.026	-0.024	22.336	0.009	0.009	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.008	-0.011	23.303	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.044	0.028	25.483	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.929	0.959	28.334	0.068	0.068	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.818	0.888	28.186	0.039	0.039	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.014	0.018	23.594	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.049	-0.019	26.628	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	THR	0	0.003	-0.013	26.017	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.012	0.015	27.949	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.044	-0.020	28.167	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.032	0.012	24.742	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.017	-0.023	28.810	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.033	0.026	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	PRO	0	-0.043	-0.021	29.560	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.022	-0.021	30.392	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.006	0.018	28.071	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.015	-0.019	24.412	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.028	0.035	23.483	0.014	0.014	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.777	0.841	14.457	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.794	-0.893	20.511	0.026	0.026	0.000	0.000	0.000	0.000
116	A	124	ASN	0	-0.034	-0.037	20.602	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.021	0.001	16.271	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	PHE	0	-0.056	-0.030	15.848	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.866	0.911	10.817	0.118	0.118	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.008	0.000	11.792	0.031	0.031	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.781	-0.879	11.649	-0.665	-0.665	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.894	0.942	13.205	0.572	0.572	0.000	0.000	0.000	0.000
123	A	131	TYR	0	-0.010	-0.018	14.853	0.024	0.024	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.056	0.026	18.620	0.022	0.022	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.005	-0.011	20.418	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.014	0.008	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	135	TYR	0	0.012	0.019	12.082	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.837	0.922	16.784	0.337	0.337	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.009	0.002	16.444	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.014	0.001	15.658	0.013	0.013	0.000	0.000	0.000	0.000
131	A	139	SER	0	0.016	0.014	17.388	0.011	0.011	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.086	-0.046	15.905	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.948	0.980	18.127	0.047	0.047	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.831	-0.897	20.826	0.008	0.008	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.058	-0.043	18.880	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	145	GLN	0	0.022	0.013	18.696	0.002	0.002	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.770	-0.878	20.320	-0.233	-0.233	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.021	-0.007	20.474	0.024	0.024	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.075	0.059	23.223	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.032	-0.025	26.203	0.010	0.010	0.000	0.000	0.000	0.000
141	A	150	SER	0	-0.019	0.000	28.992	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.891	0.928	32.474	0.068	0.068	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.766	-0.850	35.602	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.078	0.046	37.786	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.011	0.005	40.319	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.873	0.936	34.324	0.054	0.054	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.018	0.007	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	TRP	0	-0.006	-0.012	30.777	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.043	0.035	22.799	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	GLY	0	0.018	-0.006	26.484	0.013	0.013	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.015	0.035	25.192	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.082	-0.049	25.923	0.012	0.012	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.041	0.037	24.272	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.032	0.009	26.913	0.010	0.010	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.008	-0.009	21.952	0.010	0.010	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.015	-0.013	23.807	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.007	0.002	21.512	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.005	-0.004	19.232	0.020	0.020	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.002	0.000	19.188	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	169	PHE	0	0.028	0.005	15.420	0.039	0.039	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.816	0.901	19.533	0.148	0.148	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.878	0.941	17.568	0.206	0.206	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.006	-0.004	21.359	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:1:ALA)