FMO DATABASE

FMODB ID: Q18LY

Calculation Name: 4QTK-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

Chain ID: B

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1456297.936489
FMO2-HF: Nuclear repulsion	1397717.250788
FMO2-HF: Total energy	-58580.685701
FMO2-MP2: Total energy	-58754.993142

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(B:5:ACE )

Summations of interaction energy for fragment #1(B:5:ACE )

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.
0.56	-1.07	14.067	-6.876	-5.564	-0.044

Interaction energy analysis for fragmet #1(B:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.020

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	B	7	VAL	0	0.041	0.017	3.394	0.070	1.600	0.003	-0.802	-0.731	-0.002
4	B	8	PRO	0	-0.053	-0.014	4.548	0.452	0.582	0.000	-0.012	-0.119	0.000
5	B	9	THR	0	-0.037	-0.060	6.803	0.035	0.035	0.000	0.000	0.000	0.000
6	B	10	TYR	0	-0.037	-0.062	8.171	-0.102	-0.102	0.000	0.000	0.000	0.000
7	B	11	ASN	0	-0.033	-0.022	11.744	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	12	GLY	0	0.070	0.029	14.300	-0.012	-0.012	0.000	0.000	0.000	0.000
9	B	13	TYR	0	-0.026	-0.029	17.046	0.017	0.017	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.019	0.014	16.370	0.002	0.002	0.000	0.000	0.000	0.000
11	B	15	HIS	0	0.008	0.026	19.332	0.006	0.006	0.000	0.000	0.000	0.000
12	B	16	ASN	0	0.029	-0.002	23.018	0.009	0.009	0.000	0.000	0.000	0.000
13	B	17	THR	0	0.036	-0.010	21.683	0.017	0.017	0.000	0.000	0.000	0.000
14	B	18	ARG	1	0.974	0.995	21.370	-0.089	-0.089	0.000	0.000	0.000	0.000
15	B	19	ASP	-1	-0.681	-0.839	19.836	0.130	0.130	0.000	0.000	0.000	0.000
16	B	20	ALA	0	-0.002	-0.002	17.110	0.016	0.016	0.000	0.000	0.000	0.000
17	B	21	LEU	0	0.008	-0.008	16.765	0.030	0.030	0.000	0.000	0.000	0.000
18	B	22	ALA	0	0.043	0.041	18.333	0.010	0.010	0.000	0.000	0.000	0.000
19	B	23	VAL	0	0.041	0.018	12.454	0.006	0.006	0.000	0.000	0.000	0.000
20	B	24	ILE	0	-0.061	-0.033	13.588	0.044	0.044	0.000	0.000	0.000	0.000
21	B	25	GLN	0	0.056	0.040	15.008	0.004	0.004	0.000	0.000	0.000	0.000
22	B	26	GLN	0	0.058	0.021	14.566	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	27	VAL	0	-0.038	-0.003	9.956	0.011	0.011	0.000	0.000	0.000	0.000
24	B	28	LEU	0	-0.086	-0.039	12.503	0.021	0.021	0.000	0.000	0.000	0.000
25	B	29	ASP	-1	-0.912	-0.955	15.193	0.176	0.176	0.000	0.000	0.000	0.000
26	B	30	LYS	1	0.860	0.922	13.119	-0.273	-0.273	0.000	0.000	0.000	0.000
27	B	31	GLN	0	-0.003	0.008	14.080	-0.039	-0.039	0.000	0.000	0.000	0.000
28	B	32	LEU	0	-0.047	-0.035	10.586	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	33	GLU	-1	-0.865	-0.930	5.961	0.429	0.429	0.000	0.000	0.000	0.000
30	B	34	PRO	0	-0.020	0.063	6.327	0.167	0.167	0.000	0.000	0.000	0.000
31	B	35	VAL	0	-0.027	-0.011	2.172	2.282	0.151	6.213	-2.889	-1.193	-0.010
32	B	36	SER	0	0.041	-0.006	2.152	0.085	-1.621	2.959	-0.157	-1.097	-0.012
33	B	37	ARG	1	0.833	0.907	2.135	0.491	-0.132	4.081	-2.129	-1.330	-0.010
34	B	38	ARG	1	0.880	0.927	2.681	-0.778	0.397	0.811	-0.877	-1.109	-0.010
35	B	39	PRO	0	0.011	0.021	4.767	-0.494	-0.499	0.000	-0.010	0.015	0.000
36	B	40	HIS	0	0.017	-0.010	5.610	0.294	0.294	0.000	0.000	0.000	0.000
37	B	41	GLU	-1	-0.913	-0.988	8.942	-0.235	-0.235	0.000	0.000	0.000	0.000
38	B	42	ARG	1	0.950	0.977	11.473	0.419	0.419	0.000	0.000	0.000	0.000
39	B	43	GLU	-1	-0.747	-0.872	6.248	-2.316	-2.316	0.000	0.000	0.000	0.000
40	B	44	ARG	1	0.914	0.962	9.714	0.214	0.214	0.000	0.000	0.000	0.000
41	B	45	GLY	0	0.034	0.029	10.988	0.060	0.060	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.020	0.003	10.302	0.038	0.038	0.000	0.000	0.000	0.000
43	B	47	LEU	0	-0.027	0.004	5.602	0.068	0.068	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.074	-0.020	9.069	0.121	0.121	0.000	0.000	0.000	0.000
45	B	49	VAL	0	0.039	0.024	11.773	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	50	SER	0	-0.060	-0.052	14.285	0.042	0.042	0.000	0.000	0.000	0.000
47	B	51	GLY	0	0.011	0.002	16.006	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	52	SER	0	-0.044	-0.020	10.464	0.022	0.022	0.000	0.000	0.000	0.000
49	B	53	VAL	0	-0.014	-0.019	11.318	0.028	0.028	0.000	0.000	0.000	0.000
50	B	54	PHE	0	0.013	-0.011	5.610	0.046	0.046	0.000	0.000	0.000	0.000
51	B	55	VAL	0	0.045	0.030	7.346	-0.158	-0.158	0.000	0.000	0.000	0.000
52	B	56	PHE	0	-0.005	0.009	6.313	0.383	0.383	0.000	0.000	0.000	0.000
53	B	57	ILE	0	0.084	0.043	8.099	-0.303	-0.303	0.000	0.000	0.000	0.000
54	B	58	GLU	-1	-0.897	-0.897	9.850	0.477	0.477	0.000	0.000	0.000	0.000
55	B	59	GLN	0	0.033	0.003	11.802	0.054	0.054	0.000	0.000	0.000	0.000
56	B	60	SER	0	0.010	0.021	9.683	0.001	0.001	0.000	0.000	0.000	0.000
57	B	61	SER	0	-0.033	-0.066	6.159	-0.055	-0.055	0.000	0.000	0.000	0.000
58	B	62	GLY	0	0.031	0.028	7.435	-0.119	-0.119	0.000	0.000	0.000	0.000
59	B	63	ILE	0	-0.089	-0.039	5.075	-0.184	-0.184	0.000	0.000	0.000	0.000
60	B	64	LYS	1	1.003	0.994	9.682	-0.321	-0.321	0.000	0.000	0.000	0.000
61	B	65	ARG	1	0.947	0.963	12.374	-0.199	-0.199	0.000	0.000	0.000	0.000
62	B	66	TRP	0	0.048	0.032	4.955	0.002	0.002	0.000	0.000	0.000	0.000
63	B	67	THR	0	-0.039	-0.024	9.421	-0.051	-0.051	0.000	0.000	0.000	0.000
64	B	68	ASP	-1	-0.780	-0.864	9.470	0.115	0.115	0.000	0.000	0.000	0.000
65	B	69	GLY	0	-0.010	-0.021	11.748	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	70	ILE	0	0.005	0.027	14.615	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	71	SER	0	0.004	0.019	17.125	0.012	0.012	0.000	0.000	0.000	0.000
68	B	72	TRP	0	-0.024	-0.045	15.398	0.004	0.004	0.000	0.000	0.000	0.000
69	B	73	SER	0	0.050	0.033	20.864	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	74	PRO	0	-0.032	-0.027	22.777	0.011	0.011	0.000	0.000	0.000	0.000
71	B	75	SER	0	-0.007	0.015	22.070	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	76	ARG	1	0.942	0.966	23.561	-0.079	-0.079	0.000	0.000	0.000	0.000
73	B	77	ILE	0	0.033	0.021	24.216	0.012	0.012	0.000	0.000	0.000	0.000
74	B	78	GLN	0	0.017	0.001	24.655	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.029	0.022	24.668	0.010	0.010	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.920	0.945	23.102	-0.127	-0.127	0.000	0.000	0.000	0.000
77	B	81	PHE	0	-0.006	0.011	18.491	0.012	0.012	0.000	0.000	0.000	0.000
78	B	82	LEU	0	-0.019	-0.003	19.507	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	83	VAL	0	-0.026	-0.020	19.732	0.015	0.015	0.000	0.000	0.000	0.000
80	B	84	TYR	0	-0.020	-0.028	18.340	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	85	GLY	0	0.054	0.022	20.992	0.000	0.000	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.839	-0.931	20.328	0.001	0.001	0.000	0.000	0.000	0.000
83	B	87	LEU	0	-0.058	-0.028	21.841	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	NME	0	0.003	0.020	22.019	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	201	ACE	0	-0.009	-0.014	28.603	0.001	0.001	0.000	0.000	0.000	0.000
86	B	202	ASN	0	-0.004	-0.016	26.588	0.001	0.001	0.000	0.000	0.000	0.000
87	B	203	GLY	0	0.019	0.027	23.321	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	204	LEU	0	-0.031	-0.010	15.785	0.008	0.008	0.000	0.000	0.000	0.000
89	B	205	VAL	0	-0.032	-0.016	19.561	0.002	0.002	0.000	0.000	0.000	0.000
90	B	206	LYS	1	0.908	0.984	13.361	-0.203	-0.203	0.000	0.000	0.000	0.000
91	B	207	LYS	1	0.867	0.939	16.305	-0.146	-0.146	0.000	0.000	0.000	0.000
92	B	208	THR	0	-0.025	-0.008	15.568	0.047	0.047	0.000	0.000	0.000	0.000
93	B	209	ILE	0	0.036	0.017	15.769	-0.038	-0.038	0.000	0.000	0.000	0.000
94	B	210	THR	0	-0.059	-0.041	15.414	0.065	0.065	0.000	0.000	0.000	0.000
95	B	211	LEU	0	0.016	0.028	16.823	-0.041	-0.041	0.000	0.000	0.000	0.000
96	B	212	THR	0	0.030	0.005	17.335	0.051	0.051	0.000	0.000	0.000	0.000
97	B	213	THR	0	0.044	0.026	18.174	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	214	THR	0	-0.034	-0.022	20.472	0.010	0.010	0.000	0.000	0.000	0.000
99	B	215	THR	0	0.010	-0.011	23.206	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	216	LYS	1	0.988	0.986	22.518	-0.092	-0.092	0.000	0.000	0.000	0.000
101	B	217	GLU	-1	-0.893	-0.951	22.496	0.151	0.151	0.000	0.000	0.000	0.000
102	B	218	LEU	0	-0.014	0.004	19.936	0.009	0.009	0.000	0.000	0.000	0.000
103	B	219	HIS	0	-0.041	-0.011	17.158	0.034	0.034	0.000	0.000	0.000	0.000
104	B	220	MET	0	-0.026	-0.014	12.136	0.013	0.013	0.000	0.000	0.000	0.000
105	B	221	GLU	-1	-0.893	-0.921	16.268	0.210	0.210	0.000	0.000	0.000	0.000
106	B	222	GLY	0	0.038	-0.012	18.923	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	223	LYN	0	-0.056	-0.035	20.619	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	224	ALA	0	-0.037	-0.020	22.253	0.007	0.007	0.000	0.000	0.000	0.000
109	B	225	GLU	-1	-0.830	-0.907	19.710	0.171	0.171	0.000	0.000	0.000	0.000
110	B	226	LYS	1	0.880	0.938	20.304	-0.166	-0.166	0.000	0.000	0.000	0.000
111	B	227	GLN	0	-0.013	0.018	15.336	0.046	0.046	0.000	0.000	0.000	0.000
112	B	228	THR	0	-0.029	-0.009	15.329	-0.028	-0.028	0.000	0.000	0.000	0.000
113	B	229	ILE	0	0.011	0.001	12.235	0.089	0.089	0.000	0.000	0.000	0.000
114	B	230	HIS	1	0.790	0.887	10.989	-0.589	-0.589	0.000	0.000	0.000	0.000
115	B	231	LEU	0	0.046	0.024	11.126	0.117	0.117	0.000	0.000	0.000	0.000
116	B	232	ILE	0	-0.069	-0.049	9.967	-0.089	-0.089	0.000	0.000	0.000	0.000
117	B	233	SER	0	0.023	0.015	11.292	0.017	0.017	0.000	0.000	0.000	0.000
118	B	234	TYR	0	-0.002	-0.026	10.511	0.000	0.000	0.000	0.000	0.000	0.000
119	B	235	TYR	0	0.001	0.013	15.534	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	236	SER	0	0.070	0.044	18.853	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	237	LYS	1	0.926	0.960	22.146	-0.026	-0.026	0.000	0.000	0.000	0.000
122	B	238	GLN	0	0.083	0.041	25.223	0.008	0.008	0.000	0.000	0.000	0.000
123	B	239	ASP	-1	-0.800	-0.881	21.534	0.000	0.000	0.000	0.000	0.000	0.000
124	B	240	ILE	0	-0.071	-0.031	22.058	0.005	0.005	0.000	0.000	0.000	0.000
125	B	241	ASP	-1	-0.884	-0.951	25.246	0.029	0.029	0.000	0.000	0.000	0.000
126	B	242	SER	0	-0.071	-0.054	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	243	GLY	0	0.019	0.019	26.604	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	244	LYS	1	0.883	0.958	20.265	0.019	0.019	0.000	0.000	0.000	0.000
129	B	245	LEU	0	-0.053	-0.017	18.593	0.003	0.003	0.000	0.000	0.000	0.000
130	B	246	GLN	0	0.046	0.018	21.246	0.003	0.003	0.000	0.000	0.000	0.000
131	B	247	ARG	1	0.850	0.900	20.764	-0.084	-0.084	0.000	0.000	0.000	0.000
132	B	248	PRO	0	0.079	0.051	18.082	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	249	SER	0	-0.116	-0.063	20.350	-0.011	-0.011	0.000	0.000	0.000	0.000
134	B	250	GLU	-1	-0.948	-0.980	23.518	0.057	0.057	0.000	0.000	0.000	0.000
135	B	251	SER	0	-0.074	-0.016	21.300	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	252	ASP	-1	-0.793	-0.892	18.220	0.091	0.091	0.000	0.000	0.000	0.000
137	B	253	LEU	0	-0.052	-0.030	16.248	0.006	0.006	0.000	0.000	0.000	0.000
138	B	254	LYS	1	0.915	0.983	20.899	-0.048	-0.048	0.000	0.000	0.000	0.000
139	B	255	HIS	0	0.005	-0.013	24.313	0.002	0.002	0.000	0.000	0.000	0.000
140	B	256	VAL	0	-0.016	0.014	19.522	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	257	GLN	0	-0.027	-0.011	22.725	0.007	0.007	0.000	0.000	0.000	0.000
142	B	258	ILE	0	-0.029	-0.017	21.380	0.008	0.008	0.000	0.000	0.000	0.000
143	B	259	SER	0	0.028	0.009	22.491	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	260	PRO	0	0.028	-0.017	24.828	0.008	0.008	0.000	0.000	0.000	0.000
145	B	261	ALA	0	0.070	0.044	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	262	LEU	0	0.038	0.035	18.567	0.005	0.005	0.000	0.000	0.000	0.000
147	B	263	TRP	0	-0.013	-0.015	22.799	0.001	0.001	0.000	0.000	0.000	0.000
148	B	264	THR	0	-0.060	-0.041	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	265	MET	0	-0.027	-0.001	22.215	0.002	0.002	0.000	0.000	0.000	0.000
150	B	266	VAL	0	-0.007	0.006	21.453	0.012	0.012	0.000	0.000	0.000	0.000
151	B	267	GLN	0	-0.055	-0.019	23.576	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	268	NME	0	-0.060	-0.025	26.355	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:ACE )