FMO DATABASE

FMODB ID: Q13VY

Calculation Name: 4QTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2023-06-20

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1533573.807095
FMO2-HF: Nuclear repulsion	1472550.072709
FMO2-HF: Total energy	-61023.734387
FMO2-MP2: Total energy	-61204.050646

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:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

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.
-12.64	-11.499	8.178	-3.687	-5.633	0.013

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.016

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	7	VAL	0	0.052	0.015	3.695	-1.353	0.321	-0.003	-0.764	-0.907	0.003
4	A	8	PRO	0	-0.054	-0.029	5.785	0.577	0.577	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.006	-0.016	9.605	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.042	-0.054	11.579	0.067	0.067	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.024	-0.018	13.607	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.027	0.021	15.316	0.043	0.043	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.017	-0.039	19.091	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.013	0.001	19.614	0.012	0.012	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.018	0.043	23.076	0.011	0.011	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.015	-0.022	26.805	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.029	-0.004	26.525	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.018	1.021	26.479	0.108	0.108	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.702	-0.827	23.697	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.049	0.015	21.920	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.024	-0.017	21.824	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.016	0.018	23.000	0.002	0.002	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.041	0.031	16.703	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.034	-0.032	18.507	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.007	-0.015	19.745	0.012	0.012	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.103	0.048	17.309	0.040	0.040	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.049	-0.023	14.566	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.075	-0.039	16.819	0.021	0.021	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.854	-0.900	19.731	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.842	0.916	15.984	0.090	0.090	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.022	0.000	15.340	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.046	-0.021	13.028	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.854	-0.924	7.327	-0.756	-0.756	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.050	0.006	10.747	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.008	-0.011	7.861	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.011	-0.008	6.222	0.283	0.283	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.798	0.854	2.177	-8.590	-10.445	7.875	-2.262	-3.759	0.017
34	A	38	ARG	1	0.844	0.919	7.441	-0.679	-0.679	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.028	0.013	6.196	0.410	0.410	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.024	-0.018	5.408	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.844	-0.931	7.994	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.999	0.981	7.929	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.722	-0.828	2.940	-2.279	-0.957	0.306	-0.661	-0.967	-0.007
40	A	44	ARG	1	0.840	0.925	7.708	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.016	0.008	10.694	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.006	-0.003	7.783	0.020	0.020	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.015	0.011	5.756	0.052	0.052	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.082	-0.033	10.202	0.052	0.052	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.046	0.027	13.069	0.082	0.082	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.064	-0.071	15.708	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.035	0.014	16.960	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.032	-0.012	12.216	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.019	-0.022	13.891	0.110	0.110	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.013	0.011	8.909	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.025	0.009	13.222	0.125	0.125	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.002	0.010	12.362	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.072	0.038	14.120	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.864	-0.892	15.694	0.134	0.134	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.018	-0.021	17.008	0.043	0.043	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.024	0.024	14.822	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.001	-0.010	11.641	0.073	0.073	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.018	0.019	12.334	0.123	0.123	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.067	-0.023	10.259	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.992	0.986	14.634	-0.247	-0.247	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.943	0.967	17.224	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.072	0.043	9.362	0.126	0.126	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.024	-0.019	13.668	0.011	0.011	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.707	-0.827	12.855	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.012	0.018	14.218	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.022	0.029	16.210	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.057	-0.025	19.034	0.018	0.018	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.017	-0.017	18.489	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.045	0.034	24.014	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.014	-0.030	26.645	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.034	0.042	26.708	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.895	0.941	28.131	0.054	0.054	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.054	0.028	29.110	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.015	0.006	29.050	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.019	0.013	29.981	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.920	0.949	29.149	0.076	0.076	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.011	0.010	23.763	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.029	0.002	24.872	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.005	-0.012	24.613	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.022	-0.018	23.132	0.024	0.024	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.042	0.024	24.543	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.817	-0.901	22.069	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.037	-0.021	24.304	0.009	0.009	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.844	-0.911	25.259	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.790	0.864	22.341	0.115	0.115	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.936	0.976	26.777	0.040	0.040	0.000	0.000	0.000	0.000
87	A	203	GLY	0	0.016	0.007	25.186	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	204	LEU	0	-0.050	-0.020	17.880	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	205	VAL	0	-0.011	-0.012	22.602	0.027	0.027	0.000	0.000	0.000	0.000
90	A	206	LYS	1	0.800	0.909	18.135	0.092	0.092	0.000	0.000	0.000	0.000
91	A	207	LYS	1	0.840	0.930	20.700	0.183	0.183	0.000	0.000	0.000	0.000
92	A	208	THR	0	-0.031	-0.005	19.477	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	209	ILE	0	0.037	0.014	21.341	0.015	0.015	0.000	0.000	0.000	0.000
94	A	210	THR	0	-0.041	-0.025	21.340	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	211	LEU	0	0.023	0.037	22.766	0.003	0.003	0.000	0.000	0.000	0.000
96	A	212	THR	0	0.009	-0.009	23.684	0.012	0.012	0.000	0.000	0.000	0.000
97	A	213	THR	0	0.044	0.028	25.044	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	214	THR	0	-0.039	-0.045	27.020	0.016	0.016	0.000	0.000	0.000	0.000
99	A	215	THR	0	0.049	0.011	24.118	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	216	LYS	1	0.964	0.993	26.673	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	217	GLU	-1	-0.794	-0.889	29.548	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	218	LEU	0	-0.070	-0.022	23.257	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	219	HIS	0	-0.027	-0.016	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	220	MET	0	-0.042	-0.014	21.984	0.005	0.005	0.000	0.000	0.000	0.000
105	A	221	GLU	-1	-0.936	-0.963	26.946	0.034	0.034	0.000	0.000	0.000	0.000
106	A	222	GLY	0	-0.019	-0.003	28.064	0.006	0.006	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.839	0.909	25.799	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	224	ALA	0	0.006	-0.003	28.727	0.001	0.001	0.000	0.000	0.000	0.000
109	A	225	GLU	-1	-0.847	-0.911	25.043	0.092	0.092	0.000	0.000	0.000	0.000
110	A	226	LYS	1	0.970	0.991	24.736	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	227	GLN	0	-0.025	-0.021	20.705	0.008	0.008	0.000	0.000	0.000	0.000
112	A	228	THR	0	-0.048	-0.049	21.073	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	229	ILE	0	0.032	0.026	18.485	0.015	0.015	0.000	0.000	0.000	0.000
114	A	230	HIS	1	0.788	0.878	16.921	0.004	0.004	0.000	0.000	0.000	0.000
115	A	231	LEU	0	0.054	0.038	16.997	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.029	-0.033	15.166	0.053	0.053	0.000	0.000	0.000	0.000
117	A	233	SER	0	0.005	0.002	16.338	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	234	TYR	0	0.007	-0.034	14.248	0.053	0.053	0.000	0.000	0.000	0.000
119	A	235	TYR	0	0.042	0.031	18.925	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	236	SER	0	0.020	0.011	21.217	0.030	0.030	0.000	0.000	0.000	0.000
121	A	237	LYS	1	0.899	0.903	23.768	0.114	0.114	0.000	0.000	0.000	0.000
122	A	238	GLN	0	0.052	0.029	25.864	0.009	0.009	0.000	0.000	0.000	0.000
123	A	239	ASP	-1	-0.754	-0.807	22.281	-0.250	-0.250	0.000	0.000	0.000	0.000
124	A	240	ILE	0	-0.041	-0.014	23.941	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	241	ASP	-1	-0.847	-0.898	26.587	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	242	SER	0	-0.066	-0.057	26.473	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	243	GLY	0	0.034	0.023	27.371	0.001	0.001	0.000	0.000	0.000	0.000
128	A	244	LYS	1	0.814	0.903	20.213	0.266	0.266	0.000	0.000	0.000	0.000
129	A	245	LEU	0	-0.054	-0.017	19.321	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	246	GLN	0	0.037	0.019	21.906	0.034	0.034	0.000	0.000	0.000	0.000
131	A	247	ARG	1	0.723	0.841	22.299	0.141	0.141	0.000	0.000	0.000	0.000
132	A	248	PRO	0	0.020	0.043	20.653	0.005	0.005	0.000	0.000	0.000	0.000
133	A	249	SER	0	-0.090	-0.063	22.589	0.015	0.015	0.000	0.000	0.000	0.000
134	A	250	GLU	-1	-0.872	-0.930	26.094	-0.153	-0.153	0.000	0.000	0.000	0.000
135	A	251	SER	0	0.004	-0.014	23.248	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	252	ASP	-1	-0.779	-0.890	18.958	-0.329	-0.329	0.000	0.000	0.000	0.000
137	A	253	LEU	0	-0.052	-0.012	18.683	0.009	0.009	0.000	0.000	0.000	0.000
138	A	254	LYS	1	0.936	0.987	22.713	0.151	0.151	0.000	0.000	0.000	0.000
139	A	255	HIS	0	-0.035	-0.036	25.791	0.018	0.018	0.000	0.000	0.000	0.000
140	A	256	VAL	0	-0.009	0.023	21.930	0.009	0.009	0.000	0.000	0.000	0.000
141	A	257	GLN	0	0.016	-0.001	25.278	0.003	0.003	0.000	0.000	0.000	0.000
142	A	258	ILE	0	-0.071	-0.027	25.650	0.001	0.001	0.000	0.000	0.000	0.000
143	A	259	SER	0	0.055	0.028	27.119	0.013	0.013	0.000	0.000	0.000	0.000
144	A	260	PRO	0	0.003	-0.024	29.093	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	261	ALA	0	0.068	0.036	29.202	0.002	0.002	0.000	0.000	0.000	0.000
146	A	262	LEU	0	0.039	0.019	24.209	0.003	0.003	0.000	0.000	0.000	0.000
147	A	263	TRP	0	-0.043	-0.034	28.270	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	264	THR	0	0.003	-0.011	31.118	0.002	0.002	0.000	0.000	0.000	0.000
149	A	265	MET	0	0.018	0.034	27.126	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	266	VAL	0	-0.024	-0.026	27.888	0.001	0.001	0.000	0.000	0.000	0.000
151	A	267	GLN	0	-0.082	-0.036	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	268	GLU	-1	-0.920	-0.954	31.591	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	269	ASN	0	-0.096	-0.038	27.031	0.011	0.011	0.000	0.000	0.000	0.000
154	A	270	SER	0	-0.028	-0.010	31.505	-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:5:MET)