FMO DATABASE

FMODB ID: 66QYZ

Calculation Name: 4QTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1397956.150872
FMO2-HF: Nuclear repulsion	1340945.538068
FMO2-HF: Total energy	-57010.612805
FMO2-MP2: Total energy	-57180.14767

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-5.268	0.496	3.472	-3.226	-6.009	-0.014

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.028

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	8	PRO	0	-0.058	-0.017	3.819	0.089	2.202	-0.029	-1.070	-1.015	-0.001
4	A	9	THR	0	-0.011	-0.022	6.435	0.070	0.070	0.000	0.000	0.000	0.000
5	A	10	TYR	0	-0.044	-0.056	8.435	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.030	-0.019	11.389	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.071	0.037	13.682	0.021	0.021	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.034	-0.037	16.624	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.028	0.004	15.587	0.017	0.017	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.020	0.036	19.547	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.003	-0.015	23.233	0.006	0.006	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.050	0.009	22.387	0.001	0.001	0.000	0.000	0.000	0.000
13	A	18	ARG	1	1.010	1.016	22.403	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.714	-0.830	20.464	0.017	0.017	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.031	0.015	18.016	0.009	0.009	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.004	-0.006	17.853	0.022	0.022	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.026	0.025	19.474	0.018	0.018	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.032	0.016	13.465	0.016	0.016	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.024	-0.018	14.812	0.043	0.043	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.010	-0.013	16.305	0.020	0.020	0.000	0.000	0.000	0.000
21	A	26	GLN	0	0.085	0.037	15.873	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.021	-0.001	11.545	0.035	0.035	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.083	-0.049	14.141	0.032	0.032	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.867	-0.908	17.087	0.163	0.163	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.859	0.920	14.585	-0.330	-0.330	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.047	-0.020	15.211	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.035	-0.024	11.805	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.857	-0.934	7.087	1.067	1.067	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.039	0.015	7.573	0.067	0.067	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.003	-0.002	3.310	-0.045	0.319	0.019	-0.105	-0.278	0.000
31	A	36	SER	0	-0.001	-0.014	4.369	-0.671	-0.539	-0.001	-0.011	-0.120	0.000
32	A	37	ARG	1	0.802	0.863	2.117	-3.525	-2.834	2.721	-0.886	-2.525	0.000
33	A	38	ARG	1	0.887	0.944	4.929	-0.314	-0.247	-0.001	-0.001	-0.064	0.000
34	A	39	PRO	0	0.000	0.009	4.762	0.080	0.174	-0.001	-0.003	-0.089	0.000
35	A	40	HIS	0	0.035	0.000	5.954	0.073	0.073	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.774	-0.895	8.083	-0.268	-0.268	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.925	0.966	5.501	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.719	-0.833	2.778	-1.959	-0.015	0.743	-1.043	-1.644	-0.013
39	A	44	ARG	1	0.804	0.900	6.794	0.068	0.068	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.046	0.031	9.237	0.018	0.018	0.000	0.000	0.000	0.000
41	A	46	VAL	0	0.010	0.000	6.295	0.042	0.042	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.062	-0.010	3.326	-0.201	0.158	0.021	-0.107	-0.274	0.000
43	A	48	ILE	0	-0.075	-0.032	7.884	0.185	0.185	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.044	0.028	10.990	0.080	0.080	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.042	-0.060	13.473	0.020	0.020	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.026	0.002	15.152	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.049	-0.017	9.649	0.049	0.049	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.014	-0.007	10.783	0.027	0.027	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.013	-0.006	5.072	0.087	0.087	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.026	0.013	8.550	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.004	0.004	8.329	0.148	0.148	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.065	0.027	10.144	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.838	-0.860	12.731	0.141	0.141	0.000	0.000	0.000	0.000
54	A	59	GLN	0	0.026	0.008	14.820	0.015	0.015	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.000	0.008	12.230	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.011	-0.023	8.909	0.006	0.006	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.045	0.033	10.424	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.091	-0.032	7.580	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.875	0.921	12.264	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.981	0.979	14.803	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.052	0.032	5.560	0.076	0.076	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.027	-0.022	11.225	0.016	0.016	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.717	-0.826	10.809	-0.221	-0.221	0.000	0.000	0.000	0.000
64	A	69	GLY	0	-0.021	-0.008	12.513	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	ILE	0	0.037	0.028	14.877	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.012	-0.003	17.575	0.019	0.019	0.000	0.000	0.000	0.000
67	A	72	TRP	0	-0.011	-0.031	15.796	0.005	0.005	0.000	0.000	0.000	0.000
68	A	73	SER	0	0.000	0.006	21.496	0.007	0.007	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.007	-0.011	23.744	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	SER	0	0.006	0.019	23.285	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.909	0.952	24.805	0.028	0.028	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.039	0.023	25.251	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.030	0.021	25.005	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.036	0.022	25.474	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.934	0.947	24.368	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.022	-0.007	19.102	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.023	-0.004	20.935	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.020	-0.016	20.634	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.010	-0.024	19.084	0.007	0.007	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.046	0.024	21.273	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.844	-0.909	19.870	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	203	GLY	0	0.036	0.030	23.272	0.005	0.005	0.000	0.000	0.000	0.000
83	A	204	LEU	0	-0.079	-0.052	15.551	0.000	0.000	0.000	0.000	0.000	0.000
84	A	205	VAL	0	-0.027	-0.022	19.191	0.016	0.016	0.000	0.000	0.000	0.000
85	A	206	LYS	1	0.805	0.925	14.630	0.110	0.110	0.000	0.000	0.000	0.000
86	A	207	LYS	1	0.846	0.922	16.725	0.041	0.041	0.000	0.000	0.000	0.000
87	A	208	THR	0	-0.034	-0.020	15.780	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	209	ILE	0	0.035	0.021	17.005	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	210	THR	0	-0.039	-0.029	16.989	0.013	0.013	0.000	0.000	0.000	0.000
90	A	211	LEU	0	0.023	0.041	18.642	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	212	THR	0	0.011	-0.018	19.304	0.018	0.018	0.000	0.000	0.000	0.000
92	A	213	THR	0	0.043	0.026	20.458	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	214	THR	0	-0.005	-0.016	22.361	0.002	0.002	0.000	0.000	0.000	0.000
94	A	215	THR	0	0.001	0.001	25.379	0.000	0.000	0.000	0.000	0.000	0.000
95	A	216	LYS	1	0.955	0.965	25.056	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	217	GLU	-1	-0.899	-0.952	25.123	0.105	0.105	0.000	0.000	0.000	0.000
97	A	218	LEU	0	-0.020	0.000	22.231	0.005	0.005	0.000	0.000	0.000	0.000
98	A	219	HIS	0	-0.002	0.023	19.065	0.033	0.033	0.000	0.000	0.000	0.000
99	A	220	MET	0	-0.007	0.043	14.214	0.001	0.001	0.000	0.000	0.000	0.000
100	A	221	GLU	-1	-0.864	-0.905	18.381	0.163	0.163	0.000	0.000	0.000	0.000
101	A	222	GLY	0	0.064	-0.014	19.356	0.017	0.017	0.000	0.000	0.000	0.000
102	A	223	LYS	1	0.828	0.873	21.742	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	224	ALA	0	-0.097	-0.048	24.367	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	225	GLU	-1	-0.901	-0.941	21.255	0.147	0.147	0.000	0.000	0.000	0.000
105	A	226	LYS	1	0.971	0.977	22.450	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	227	GLN	0	0.007	0.012	17.685	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	228	THR	0	0.006	0.003	17.845	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	229	ILE	0	0.013	0.011	13.226	0.020	0.020	0.000	0.000	0.000	0.000
109	A	230	HIS	1	0.798	0.870	12.940	-0.148	-0.148	0.000	0.000	0.000	0.000
110	A	231	LEU	0	0.044	0.027	12.584	0.038	0.038	0.000	0.000	0.000	0.000
111	A	232	ILE	0	-0.069	-0.045	10.337	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	233	SER	0	0.003	0.003	11.883	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	234	TYR	0	0.022	-0.020	10.553	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	235	TYR	0	0.005	0.002	15.255	0.006	0.006	0.000	0.000	0.000	0.000
115	A	236	SER	0	0.029	0.005	18.299	0.009	0.009	0.000	0.000	0.000	0.000
116	A	237	LYS	1	0.871	0.894	21.440	0.070	0.070	0.000	0.000	0.000	0.000
117	A	238	GLN	0	0.068	0.040	23.738	0.011	0.011	0.000	0.000	0.000	0.000
118	A	239	ASP	-1	-0.773	-0.818	20.747	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	240	ILE	0	-0.035	-0.008	21.166	0.004	0.004	0.000	0.000	0.000	0.000
120	A	241	ASP	-1	-0.835	-0.899	24.472	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	242	SER	0	-0.066	-0.054	25.534	0.002	0.002	0.000	0.000	0.000	0.000
122	A	243	GLY	0	0.037	0.030	26.132	0.002	0.002	0.000	0.000	0.000	0.000
123	A	244	LYS	1	0.826	0.914	18.253	0.195	0.195	0.000	0.000	0.000	0.000
124	A	245	LEU	0	-0.055	-0.008	17.317	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	246	GLN	0	0.042	0.019	20.685	0.017	0.017	0.000	0.000	0.000	0.000
126	A	247	ARG	1	0.764	0.868	20.467	0.002	0.002	0.000	0.000	0.000	0.000
127	A	248	PRO	0	0.104	0.066	18.531	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	249	SER	0	-0.099	-0.081	20.559	0.002	0.002	0.000	0.000	0.000	0.000
129	A	250	GLU	-1	-0.875	-0.944	23.689	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	251	SER	0	-0.006	0.006	21.791	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	252	ASP	-1	-0.770	-0.863	18.111	0.025	0.025	0.000	0.000	0.000	0.000
132	A	253	LEU	0	-0.026	-0.021	16.944	0.012	0.012	0.000	0.000	0.000	0.000
133	A	254	LYS	1	0.796	0.908	21.269	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	255	HIS	0	-0.015	-0.018	21.553	0.009	0.009	0.000	0.000	0.000	0.000
135	A	256	VAL	0	-0.015	0.021	20.361	0.002	0.002	0.000	0.000	0.000	0.000
136	A	257	GLN	0	-0.024	-0.019	23.733	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	258	ILE	0	-0.048	-0.023	22.917	0.009	0.009	0.000	0.000	0.000	0.000
138	A	259	SER	0	0.060	0.036	24.206	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	260	PRO	0	0.031	-0.004	26.056	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	261	ALA	0	0.035	0.030	25.973	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	262	LEU	0	0.042	0.008	20.781	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	263	TRP	0	-0.027	-0.012	24.591	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	264	THR	0	-0.013	-0.015	27.441	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	265	MET	0	-0.156	-0.037	24.507	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	266	VAL	0	-0.015	-0.013	25.230	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:6:ILE)