FMO DATABASE

FMODB ID: G67Q1

Calculation Name: 1KTK-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KTK

Chain ID: F

ChEMBL ID:

UniProt ID: Q8NKX2

Base Structure: X-ray

Registration Date: 2023-06-26

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1302230.618252
FMO2-HF: Nuclear repulsion	1242035.790053
FMO2-HF: Total energy	-60194.828199
FMO2-MP2: Total energy	-60368.058995

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(F:4:VAL)

Summations of interaction energy for fragment #1(F:4:VAL)

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.
-8.742	-0.483	12.019	-7.065	-13.216	-0.034

Interaction energy analysis for fragmet #1(F:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	F	6	GLN	0	0.095	0.033	3.599	-2.721	0.343	-0.018	-1.486	-1.560	0.005
4	F	7	HIS	0	-0.021	-0.032	5.713	-0.076	-0.076	0.000	0.000	0.000	0.000
5	F	8	PRO	0	-0.064	0.002	8.738	-0.025	-0.025	0.000	0.000	0.000	0.000
6	F	9	SER	0	0.076	0.039	10.008	-0.057	-0.057	0.000	0.000	0.000	0.000
7	F	10	ARG	1	0.895	0.990	10.934	0.018	0.018	0.000	0.000	0.000	0.000
8	F	11	VAL	0	0.018	-0.002	14.283	0.034	0.034	0.000	0.000	0.000	0.000
9	F	12	ILE	0	-0.021	-0.003	17.068	-0.014	-0.014	0.000	0.000	0.000	0.000
10	F	13	ALA	0	-0.018	0.013	18.386	0.011	0.011	0.000	0.000	0.000	0.000
11	F	14	LYS	1	1.004	0.994	20.363	-0.013	-0.013	0.000	0.000	0.000	0.000
12	F	15	SER	0	0.091	0.056	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
13	F	16	GLY	0	0.003	0.006	26.510	0.005	0.005	0.000	0.000	0.000	0.000
14	F	17	THR	0	-0.033	-0.047	20.800	0.009	0.009	0.000	0.000	0.000	0.000
15	F	18	SER	0	0.047	0.020	19.647	-0.008	-0.008	0.000	0.000	0.000	0.000
16	F	19	VAL	0	-0.055	-0.032	14.243	0.013	0.013	0.000	0.000	0.000	0.000
17	F	20	LYS	1	0.898	0.955	14.096	-0.160	-0.160	0.000	0.000	0.000	0.000
18	F	21	ILE	0	0.038	-0.009	8.120	-0.002	-0.002	0.000	0.000	0.000	0.000
19	F	22	GLU	-1	-0.847	-0.921	8.448	0.281	0.281	0.000	0.000	0.000	0.000
20	F	92	CYS	0	0.039	0.055	2.744	-0.414	-1.141	5.251	-1.150	-3.375	-0.005
21	F	24	ARG	1	0.853	0.918	3.707	-1.186	-0.790	0.003	-0.121	-0.277	0.000
22	F	25	SER	0	0.048	-0.002	2.334	-1.690	-0.068	3.868	-2.620	-2.870	-0.020
23	F	26	LEU	0	-0.015	0.004	3.756	-0.918	-0.746	0.010	-0.059	-0.124	0.000
24	F	27	ASP	-1	-0.895	-0.949	5.067	3.229	3.297	-0.001	-0.003	-0.064	0.000
25	F	27	PHE	0	-0.036	-0.014	3.621	-0.663	-0.310	0.007	-0.061	-0.299	0.000
26	F	28	GLN	0	-0.031	-0.015	6.813	0.004	0.004	0.000	0.000	0.000	0.000
27	F	29	ALA	0	0.006	0.007	5.646	-0.114	-0.114	0.000	0.000	0.000	0.000
28	F	30	THR	0	-0.015	-0.028	7.065	0.003	0.003	0.000	0.000	0.000	0.000
29	F	31	THR	0	-0.025	0.011	8.783	0.037	0.037	0.000	0.000	0.000	0.000
30	F	32	MET	0	0.017	0.006	4.239	-0.423	-0.156	0.003	-0.039	-0.230	0.000
31	F	33	PHE	0	0.019	0.046	6.889	0.140	0.140	0.000	0.000	0.000	0.000
32	F	34	TRP	0	0.037	-0.006	7.090	-0.066	-0.066	0.000	0.000	0.000	0.000
33	F	35	TYR	0	0.016	0.010	6.754	0.173	0.173	0.000	0.000	0.000	0.000
34	F	36	ARG	1	0.817	0.890	11.067	0.156	0.156	0.000	0.000	0.000	0.000
35	F	37	GLN	0	-0.055	-0.053	13.609	-0.058	-0.058	0.000	0.000	0.000	0.000
36	F	38	PHE	0	0.110	0.050	16.511	0.021	0.021	0.000	0.000	0.000	0.000
37	F	39	PRO	0	-0.035	-0.025	17.578	-0.026	-0.026	0.000	0.000	0.000	0.000
38	F	40	LYS	1	0.930	0.939	19.015	0.137	0.137	0.000	0.000	0.000	0.000
39	F	41	GLN	0	0.077	0.045	20.004	0.016	0.016	0.000	0.000	0.000	0.000
40	F	42	SER	0	-0.086	-0.046	17.048	-0.006	-0.006	0.000	0.000	0.000	0.000
41	F	43	LEU	0	0.085	0.048	12.512	0.001	0.001	0.000	0.000	0.000	0.000
42	F	44	MET	0	-0.012	0.026	15.056	0.024	0.024	0.000	0.000	0.000	0.000
43	F	45	LEU	0	-0.024	-0.028	13.007	-0.046	-0.046	0.000	0.000	0.000	0.000
44	F	46	MET	0	-0.020	-0.003	12.007	0.044	0.044	0.000	0.000	0.000	0.000
45	F	47	ALA	0	0.026	0.045	13.552	0.011	0.011	0.000	0.000	0.000	0.000
46	F	48	THR	0	-0.028	-0.039	10.270	-0.050	-0.050	0.000	0.000	0.000	0.000
47	F	49	SER	0	-0.014	0.005	10.922	0.029	0.029	0.000	0.000	0.000	0.000
48	F	50	ALA	0	0.036	0.008	13.017	-0.030	-0.030	0.000	0.000	0.000	0.000
49	F	51	GLU	-1	-0.807	-0.888	14.748	-0.077	-0.077	0.000	0.000	0.000	0.000
50	F	52	GLY	0	-0.012	0.007	13.184	-0.017	-0.017	0.000	0.000	0.000	0.000
51	F	52	SER	0	0.030	-0.018	13.032	-0.017	-0.017	0.000	0.000	0.000	0.000
52	F	53	LYS	1	0.775	0.890	15.525	0.106	0.106	0.000	0.000	0.000	0.000
53	F	54	ALA	0	0.014	0.008	17.849	-0.007	-0.007	0.000	0.000	0.000	0.000
54	F	55	THR	0	0.079	0.051	15.773	-0.010	-0.010	0.000	0.000	0.000	0.000
55	F	56	TYR	0	-0.001	-0.014	15.091	-0.011	-0.011	0.000	0.000	0.000	0.000
56	F	57	GLU	-1	-0.927	-0.981	15.615	-0.136	-0.136	0.000	0.000	0.000	0.000
57	F	58	GLN	0	-0.071	-0.053	16.796	0.002	0.002	0.000	0.000	0.000	0.000
58	F	59	GLY	0	-0.054	-0.030	20.846	0.004	0.004	0.000	0.000	0.000	0.000
59	F	60	VAL	0	0.033	0.010	24.237	0.001	0.001	0.000	0.000	0.000	0.000
60	F	61	GLU	-1	-1.024	-1.024	24.902	-0.076	-0.076	0.000	0.000	0.000	0.000
61	F	62	LYS	1	0.960	0.940	18.956	0.125	0.125	0.000	0.000	0.000	0.000
62	F	63	ASP	-1	-0.777	-0.780	20.269	-0.081	-0.081	0.000	0.000	0.000	0.000
63	F	64	LYS	1	0.838	0.871	20.945	0.064	0.064	0.000	0.000	0.000	0.000
64	F	65	PHE	0	0.011	-0.017	16.049	0.000	0.000	0.000	0.000	0.000	0.000
65	F	66	LEU	0	0.039	0.022	15.982	-0.016	-0.016	0.000	0.000	0.000	0.000
66	F	67	ILE	0	0.037	0.024	10.033	-0.008	-0.008	0.000	0.000	0.000	0.000
67	F	68	ASN	0	-0.057	-0.028	12.506	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	69	HIS	0	0.021	0.012	8.797	0.044	0.044	0.000	0.000	0.000	0.000
69	F	70	ALA	0	-0.009	-0.002	10.718	0.007	0.007	0.000	0.000	0.000	0.000
70	F	71	SER	0	-0.020	0.006	11.171	-0.003	-0.003	0.000	0.000	0.000	0.000
71	F	72	LEU	0	0.021	0.022	8.822	-0.016	-0.016	0.000	0.000	0.000	0.000
72	F	73	THR	0	-0.035	-0.036	6.980	0.036	0.036	0.000	0.000	0.000	0.000
73	F	74	LEU	0	0.002	-0.003	6.289	0.019	0.019	0.000	0.000	0.000	0.000
74	F	75	SER	0	0.096	0.036	6.594	-0.084	-0.084	0.000	0.000	0.000	0.000
75	F	76	THR	0	-0.035	-0.012	7.818	0.001	0.001	0.000	0.000	0.000	0.000
76	F	77	LEU	0	0.000	0.005	10.319	-0.022	-0.022	0.000	0.000	0.000	0.000
77	F	78	THR	0	-0.063	-0.025	12.369	0.023	0.023	0.000	0.000	0.000	0.000
78	F	79	VAL	0	0.011	0.001	15.305	-0.012	-0.012	0.000	0.000	0.000	0.000
79	F	80	THR	0	-0.008	0.007	17.902	0.015	0.015	0.000	0.000	0.000	0.000
80	F	81	SER	0	-0.114	-0.057	21.563	-0.004	-0.004	0.000	0.000	0.000	0.000
81	F	82	ALA	0	0.036	0.042	23.102	0.004	0.004	0.000	0.000	0.000	0.000
82	F	83	HIS	0	-0.007	-0.026	24.735	0.003	0.003	0.000	0.000	0.000	0.000
83	F	84	PRO	0	-0.030	-0.022	24.587	-0.005	-0.005	0.000	0.000	0.000	0.000
84	F	85	GLU	-1	-0.770	-0.814	19.102	-0.149	-0.149	0.000	0.000	0.000	0.000
85	F	86	ASP	-1	-0.795	-0.893	20.908	-0.065	-0.065	0.000	0.000	0.000	0.000
86	F	87	SER	0	-0.023	-0.004	16.438	-0.005	-0.005	0.000	0.000	0.000	0.000
87	F	88	SER	0	0.032	0.053	15.270	-0.003	-0.003	0.000	0.000	0.000	0.000
88	F	89	PHE	0	-0.109	-0.070	10.784	0.019	0.019	0.000	0.000	0.000	0.000
89	F	90	TYR	0	0.022	0.027	10.469	-0.027	-0.027	0.000	0.000	0.000	0.000
90	F	91	ILE	0	-0.035	-0.041	5.735	0.020	0.020	0.000	0.000	0.000	0.000
91	F	107	TYR	0	-0.003	-0.012	2.427	-0.875	-0.062	1.140	-0.451	-1.502	0.000
92	F	108	PHE	0	-0.002	-0.008	4.094	-0.483	0.066	0.005	-0.093	-0.462	0.000
93	F	109	GLY	0	0.036	0.032	2.446	-3.854	-2.021	1.680	-1.579	-1.935	-0.013
94	F	110	PRO	0	-0.050	-0.026	3.237	0.971	0.820	0.071	0.597	-0.518	-0.001
95	F	111	GLY	0	0.050	0.043	6.361	0.040	0.040	0.000	0.000	0.000	0.000
96	F	112	THR	0	-0.046	-0.034	8.806	0.072	0.072	0.000	0.000	0.000	0.000
97	F	113	ARG	1	0.812	0.877	10.489	0.162	0.162	0.000	0.000	0.000	0.000
98	F	114	LEU	0	-0.011	-0.008	14.243	0.018	0.018	0.000	0.000	0.000	0.000
99	F	115	THR	0	-0.028	-0.034	17.052	-0.003	-0.003	0.000	0.000	0.000	0.000
100	F	116	VAL	0	-0.067	-0.016	20.855	0.007	0.007	0.000	0.000	0.000	0.000
101	F	124	PRO	0	-0.008	-0.032	26.411	0.001	0.001	0.000	0.000	0.000	0.000
102	F	125	PRO	0	-0.076	-0.039	27.890	-0.004	-0.004	0.000	0.000	0.000	0.000
103	F	126	GLU	-1	-0.898	-0.940	29.631	0.001	0.001	0.000	0.000	0.000	0.000
104	F	127	VAL	0	-0.042	0.022	29.015	-0.004	-0.004	0.000	0.000	0.000	0.000
105	F	128	ALA	0	-0.018	-0.002	32.418	0.004	0.004	0.000	0.000	0.000	0.000
106	F	129	VAL	0	-0.013	-0.052	32.497	-0.002	-0.002	0.000	0.000	0.000	0.000
107	F	130	PHE	0	0.016	0.029	34.898	-0.002	-0.002	0.000	0.000	0.000	0.000
108	F	131	GLU	-1	-0.952	-0.962	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
109	F	132	PRO	0	-0.087	-0.025	35.914	-0.003	-0.003	0.000	0.000	0.000	0.000
110	F	146	VAL	0	-0.001	0.003	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
111	F	147	CYM	-1	-0.828	-0.856	29.543	-0.034	-0.034	0.000	0.000	0.000	0.000
112	F	148	LEU	0	0.032	-0.006	31.218	-0.004	-0.004	0.000	0.000	0.000	0.000
113	F	149	ALA	0	0.004	0.000	27.597	0.004	0.004	0.000	0.000	0.000	0.000
114	F	150	THR	0	-0.019	-0.036	29.384	-0.008	-0.008	0.000	0.000	0.000	0.000
115	F	151	GLY	0	0.125	0.068	31.356	0.004	0.004	0.000	0.000	0.000	0.000
116	F	152	PHE	0	-0.077	-0.022	23.020	-0.001	-0.001	0.000	0.000	0.000	0.000
117	F	186	ASN	0	-0.005	-0.009	35.941	0.000	0.000	0.000	0.000	0.000	0.000
118	F	187	ASP	-1	-0.837	-0.901	32.586	-0.038	-0.038	0.000	0.000	0.000	0.000
119	F	188	SER	0	-0.023	-0.001	30.533	-0.004	-0.004	0.000	0.000	0.000	0.000
120	F	189	ARG	1	0.838	0.900	28.393	0.043	0.043	0.000	0.000	0.000	0.000
121	F	190	TYR	0	-0.023	-0.025	27.654	-0.005	-0.005	0.000	0.000	0.000	0.000
122	F	191	ALA	0	0.015	0.011	29.309	0.006	0.006	0.000	0.000	0.000	0.000
123	F	192	LEU	0	-0.022	-0.012	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
124	F	193	SER	0	-0.006	-0.001	27.403	0.008	0.008	0.000	0.000	0.000	0.000
125	F	194	SER	0	-0.029	-0.048	26.289	-0.009	-0.009	0.000	0.000	0.000	0.000
126	F	195	ARG	1	0.987	0.987	28.305	0.062	0.062	0.000	0.000	0.000	0.000
127	F	196	LEU	0	0.002	0.011	27.772	-0.004	-0.004	0.000	0.000	0.000	0.000
128	F	204	GLN	0	0.006	-0.011	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
129	F	205	ASN	0	-0.016	-0.011	35.429	0.002	0.002	0.000	0.000	0.000	0.000
130	F	206	PRO	0	0.065	0.022	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
131	F	207	ARG	1	0.883	0.917	34.081	-0.029	-0.029	0.000	0.000	0.000	0.000
132	F	208	ASN	0	-0.100	-0.035	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
133	F	209	HIS	0	-0.021	-0.023	29.037	0.003	0.003	0.000	0.000	0.000	0.000
134	F	210	PHE	0	0.043	0.026	27.577	0.000	0.000	0.000	0.000	0.000	0.000
135	F	211	ARG	1	0.951	0.962	23.242	-0.033	-0.033	0.000	0.000	0.000	0.000
136	F	212	CYS	0	-0.026	-0.053	24.111	0.005	0.005	0.000	0.000	0.000	0.000
137	F	213	GLN	0	0.010	0.029	18.978	-0.011	-0.011	0.000	0.000	0.000	0.000
138	F	214	VAL	0	0.018	0.027	20.485	-0.010	-0.010	0.000	0.000	0.000	0.000
139	F	215	GLN	0	-0.055	-0.050	17.836	-0.002	-0.002	0.000	0.000	0.000	0.000
140	F	216	PHE	0	0.077	0.039	20.971	-0.003	-0.003	0.000	0.000	0.000	0.000
141	F	217	TYR	0	0.026	0.019	18.326	-0.003	-0.003	0.000	0.000	0.000	0.000
142	F	233	VAL	0	0.034	0.011	23.215	-0.002	-0.002	0.000	0.000	0.000	0.000
143	F	234	THR	0	-0.069	-0.056	19.799	0.009	0.009	0.000	0.000	0.000	0.000
144	F	235	GLN	0	0.076	0.028	21.662	-0.012	-0.012	0.000	0.000	0.000	0.000
145	F	236	ILE	0	-0.043	-0.015	19.627	0.001	0.001	0.000	0.000	0.000	0.000
146	F	237	VAL	0	0.036	0.019	22.811	0.004	0.004	0.000	0.000	0.000	0.000
147	F	238	SER	0	-0.091	-0.057	24.872	0.004	0.004	0.000	0.000	0.000	0.000
148	F	239	ALA	0	0.061	0.031	27.076	-0.002	-0.002	0.000	0.000	0.000	0.000
149	F	240	GLU	-1	-0.809	-0.852	29.687	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:4:VAL)