FMO DATABASE

FMODB ID: MV33Z

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	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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1584507.246976
FMO2-HF: Nuclear repulsion	1522224.926213
FMO2-HF: Total energy	-62282.320763
FMO2-MP2: Total energy	-62464.292981

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.
-0.44	2.168	1.688	-1.807	-2.489	0

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 : 0.030 / q_NPA : 0.017

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	0.043	0.016	3.577	-1.453	0.468	0.036	-1.106	-0.851	0.004
4	A	4	PRO	0	0.038	0.019	5.616	0.371	0.371	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.068	-0.027	7.243	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.029	0.012	9.611	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.803	-0.925	13.452	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.086	-0.068	16.919	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-1.041	-1.019	19.443	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.014	0.005	16.497	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.002	0.013	14.946	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.904	-0.957	8.875	-0.619	-0.619	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.057	-0.032	11.794	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.042	0.025	11.218	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.000	12.700	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.926	-0.962	14.244	0.081	0.081	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.090	-0.028	16.668	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.023	-0.027	18.515	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.007	0.012	16.214	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.017	-0.009	20.543	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.011	0.007	19.946	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.008	-0.007	22.259	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.042	0.031	23.227	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.020	-0.007	22.205	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.052	-0.026	24.027	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.054	0.025	27.696	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.010	-0.005	31.159	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.058	-0.022	28.868	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.030	30.055	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.024	0.009	30.329	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.006	-0.011	26.696	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.031	0.001	22.712	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.012	-0.005	26.714	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.001	0.014	28.312	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.031	-0.020	30.307	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.077	0.043	33.581	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.858	0.943	34.488	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.084	-0.067	37.052	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.024	0.018	38.852	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.006	0.001	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.021	-0.008	33.716	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.026	0.020	31.762	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.002	-0.003	31.102	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	-0.008	29.759	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.041	0.019	24.720	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.044	-0.024	27.934	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.043	-0.041	28.151	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.961	-0.986	29.640	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.013	-0.020	32.085	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.874	-0.933	34.738	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.812	-0.920	31.702	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.935	0.967	32.227	0.074	0.074	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.882	0.957	32.959	0.062	0.062	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.997	0.990	27.563	0.086	0.086	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.032	27.560	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.045	-0.027	27.083	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.007	0.006	23.123	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.008	-0.002	18.619	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.840	0.923	18.365	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.053	0.026	13.301	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.043	-0.028	14.298	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.074	0.042	9.482	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.039	0.017	11.127	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.042	0.021	12.103	0.076	0.076	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.054	-0.040	14.509	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.005	-0.007	14.949	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.024	0.015	16.193	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.031	0.008	10.890	0.059	0.059	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.074	0.022	7.923	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.899	-0.933	10.318	0.371	0.371	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.829	-0.897	5.568	0.626	0.626	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.763	0.845	8.018	-0.345	-0.345	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.003	0.002	6.635	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.069	-0.033	7.264	0.074	0.074	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.886	0.948	2.380	0.095	0.782	1.652	-0.701	-1.638	-0.004
76	A	76	VAL	0	-0.046	-0.028	6.403	0.277	0.277	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.046	-0.062	6.672	-0.264	-0.264	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.043	-0.018	5.679	0.182	0.182	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.832	-0.887	8.118	0.045	0.045	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.037	-0.027	10.297	0.069	0.069	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.889	0.966	12.730	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.023	0.005	15.932	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.957	0.991	18.294	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.048	0.026	21.505	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.035	-0.016	22.936	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.000	-0.013	24.747	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.017	0.024	28.481	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.031	0.003	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.017	0.000	32.755	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.029	0.008	34.186	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.042	0.017	31.252	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.049	0.024	25.456	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.001	-0.020	25.508	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.856	-0.939	20.397	0.039	0.039	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.021	-0.011	20.560	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.008	-0.005	22.000	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.008	0.010	22.917	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.039	0.014	25.184	0.005	0.005	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.997	0.977	27.715	0.066	0.066	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.930	0.974	27.385	0.041	0.041	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.034	0.035	23.385	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.047	-0.018	26.291	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.033	-0.023	26.045	0.002	0.002	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.003	-0.001	27.738	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.043	-0.025	28.014	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.032	0.012	24.411	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.031	-0.026	28.834	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.041	0.029	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	PRO	0	-0.047	-0.020	28.880	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.016	-0.020	29.763	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.003	0.021	27.684	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.010	-0.018	24.039	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.025	0.037	23.066	0.013	0.013	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.779	0.859	14.650	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.804	-0.911	20.284	0.023	0.023	0.000	0.000	0.000	0.000
116	A	124	ASN	0	-0.039	-0.037	20.130	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.014	0.006	15.750	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	PHE	0	-0.035	-0.017	15.498	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.912	0.952	11.208	0.152	0.152	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.013	0.013	11.544	0.028	0.028	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.801	-0.877	11.200	-0.733	-0.733	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.910	0.955	12.642	0.607	0.607	0.000	0.000	0.000	0.000
123	A	131	TYR	0	-0.008	-0.030	14.314	0.026	0.026	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.046	0.029	17.999	0.027	0.027	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.013	-0.005	20.200	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.020	-0.003	18.570	0.006	0.006	0.000	0.000	0.000	0.000
127	A	135	TYR	0	0.029	0.035	12.268	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.883	0.961	16.463	0.367	0.367	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.010	0.002	16.124	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.008	-0.001	15.094	0.012	0.012	0.000	0.000	0.000	0.000
131	A	139	SER	0	0.020	0.017	17.087	0.015	0.015	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.086	-0.056	15.636	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.959	1.008	17.807	0.049	0.049	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.904	-0.954	20.511	0.010	0.010	0.000	0.000	0.000	0.000
135	A	143	SER	0	0.010	0.008	19.043	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	145	GLN	0	0.000	-0.004	18.471	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.807	-0.900	19.723	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.024	-0.028	20.436	0.026	0.026	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.054	0.024	22.793	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.014	-0.005	25.781	0.012	0.012	0.000	0.000	0.000	0.000
141	A	150	SER	0	-0.015	0.001	28.829	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.875	0.918	32.344	0.070	0.070	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.837	-0.910	35.405	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.082	0.043	37.620	0.003	0.003	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.015	-0.003	39.962	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.945	0.983	34.722	0.049	0.049	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.044	0.030	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	TRP	0	-0.029	-0.019	30.693	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.048	0.025	22.633	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	GLY	0	-0.007	-0.018	26.492	0.013	0.013	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.003	0.014	24.741	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.116	-0.054	25.440	0.011	0.011	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.008	0.038	24.344	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.036	0.005	26.742	0.011	0.011	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.001	-0.013	21.857	0.008	0.008	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.009	0.002	23.463	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.035	-0.014	20.664	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.027	-0.021	18.731	0.022	0.022	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.022	0.005	18.922	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	169	PHE	0	0.024	0.006	15.154	0.039	0.039	0.000	0.000	0.000	0.000
161	A	170	LYS	1	1.000	1.007	19.186	0.130	0.130	0.000	0.000	0.000	0.000
162	A	171	LYS	1	1.008	1.005	17.852	0.125	0.125	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.046	-0.025	21.296	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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