FMO DATABASE

FMODB ID: 85KJY

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	OptAll
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	-1301001.342073
FMO2-HF: Nuclear repulsion	1240803.188463
FMO2-HF: Total energy	-60198.15361
FMO2-MP2: Total energy	-60370.915288

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.
-8.444	0.879	8.487	-5.946	-11.866	-0.029

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 : 0.007 / q_NPA : 0.001

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	0.046	0.001	3.856	-1.799	0.421	-0.022	-1.043	-1.155	0.005
4	F	7	HIS	0	-0.028	-0.010	6.051	-0.019	-0.019	0.000	0.000	0.000	0.000
5	F	8	PRO	0	-0.002	0.006	9.414	-0.036	-0.036	0.000	0.000	0.000	0.000
6	F	9	SER	0	0.049	0.042	10.258	-0.061	-0.061	0.000	0.000	0.000	0.000
7	F	10	ARG	1	0.932	0.950	11.220	-0.006	-0.006	0.000	0.000	0.000	0.000
8	F	11	VAL	0	-0.007	0.006	14.674	0.029	0.029	0.000	0.000	0.000	0.000
9	F	12	ILE	0	-0.007	0.010	17.540	-0.013	-0.013	0.000	0.000	0.000	0.000
10	F	13	ALA	0	-0.013	0.002	18.817	0.010	0.010	0.000	0.000	0.000	0.000
11	F	14	LYS	1	0.973	0.981	20.788	-0.014	-0.014	0.000	0.000	0.000	0.000
12	F	15	SER	0	0.090	0.047	24.110	-0.004	-0.004	0.000	0.000	0.000	0.000
13	F	16	GLY	0	-0.019	-0.006	26.795	0.004	0.004	0.000	0.000	0.000	0.000
14	F	17	THR	0	-0.034	-0.022	21.176	0.008	0.008	0.000	0.000	0.000	0.000
15	F	18	SER	0	0.013	-0.001	20.114	-0.007	-0.007	0.000	0.000	0.000	0.000
16	F	19	VAL	0	-0.043	-0.023	14.764	0.013	0.013	0.000	0.000	0.000	0.000
17	F	20	LYS	1	0.895	0.943	14.073	-0.161	-0.161	0.000	0.000	0.000	0.000
18	F	21	ILE	0	-0.004	-0.004	8.586	0.007	0.007	0.000	0.000	0.000	0.000
19	F	22	GLU	-1	-0.832	-0.904	8.666	0.303	0.303	0.000	0.000	0.000	0.000
20	F	92	CYS	0	0.012	0.034	3.110	-1.238	-0.313	1.784	-0.561	-2.149	-0.002
21	F	24	ARG	1	0.891	0.921	4.043	-1.052	-0.760	0.000	-0.063	-0.230	0.000
22	F	25	SER	0	0.046	0.012	2.197	-1.610	0.327	3.058	-2.438	-2.556	-0.018
23	F	26	LEU	0	-0.042	-0.013	3.831	-1.240	-1.088	0.009	-0.044	-0.117	0.000
24	F	27	ASP	-1	-0.901	-0.961	4.353	3.542	3.729	-0.001	-0.029	-0.157	0.000
25	F	27	PHE	0	-0.038	-0.002	3.530	-1.039	-0.449	0.029	-0.155	-0.464	-0.001
26	F	28	GLN	0	0.005	-0.003	6.636	0.056	0.056	0.000	0.000	0.000	0.000
27	F	29	ALA	0	-0.015	0.001	5.622	-0.124	-0.124	0.000	0.000	0.000	0.000
28	F	30	THR	0	-0.027	-0.036	7.326	0.021	0.021	0.000	0.000	0.000	0.000
29	F	31	THR	0	-0.039	-0.014	9.582	0.022	0.022	0.000	0.000	0.000	0.000
30	F	32	MET	0	0.040	0.032	4.354	-0.249	-0.081	-0.001	-0.010	-0.157	0.000
31	F	33	PHE	0	-0.002	0.023	6.876	0.107	0.107	0.000	0.000	0.000	0.000
32	F	34	TRP	0	0.034	-0.001	7.001	-0.045	-0.045	0.000	0.000	0.000	0.000
33	F	35	TYR	0	0.013	0.009	6.264	0.157	0.157	0.000	0.000	0.000	0.000
34	F	36	ARG	1	0.791	0.867	10.794	0.162	0.162	0.000	0.000	0.000	0.000
35	F	37	GLN	0	-0.045	-0.035	13.700	-0.048	-0.048	0.000	0.000	0.000	0.000
36	F	38	PHE	0	0.095	0.057	16.384	0.020	0.020	0.000	0.000	0.000	0.000
37	F	39	PRO	0	-0.012	-0.014	17.943	-0.023	-0.023	0.000	0.000	0.000	0.000
38	F	40	LYS	1	0.928	0.952	19.187	0.118	0.118	0.000	0.000	0.000	0.000
39	F	41	GLN	0	0.026	0.023	19.597	0.013	0.013	0.000	0.000	0.000	0.000
40	F	42	SER	0	-0.019	0.000	17.057	-0.001	-0.001	0.000	0.000	0.000	0.000
41	F	43	LEU	0	0.043	0.013	11.999	0.005	0.005	0.000	0.000	0.000	0.000
42	F	44	MET	0	0.003	0.023	15.108	0.018	0.018	0.000	0.000	0.000	0.000
43	F	45	LEU	0	0.009	-0.002	12.656	-0.039	-0.039	0.000	0.000	0.000	0.000
44	F	46	MET	0	-0.052	-0.011	12.284	0.040	0.040	0.000	0.000	0.000	0.000
45	F	47	ALA	0	0.041	0.031	13.379	0.018	0.018	0.000	0.000	0.000	0.000
46	F	48	THR	0	-0.022	-0.032	10.231	-0.047	-0.047	0.000	0.000	0.000	0.000
47	F	49	SER	0	0.026	0.017	11.409	0.026	0.026	0.000	0.000	0.000	0.000
48	F	50	ALA	0	0.029	0.018	13.408	-0.032	-0.032	0.000	0.000	0.000	0.000
49	F	51	GLU	-1	-0.793	-0.890	14.932	-0.059	-0.059	0.000	0.000	0.000	0.000
50	F	52	GLY	0	0.020	0.037	13.072	-0.018	-0.018	0.000	0.000	0.000	0.000
51	F	52	SER	0	0.014	-0.018	12.886	-0.008	-0.008	0.000	0.000	0.000	0.000
52	F	53	LYS	1	0.781	0.882	15.402	0.082	0.082	0.000	0.000	0.000	0.000
53	F	54	ALA	0	0.024	0.022	18.186	-0.004	-0.004	0.000	0.000	0.000	0.000
54	F	55	THR	0	-0.020	-0.031	16.183	-0.007	-0.007	0.000	0.000	0.000	0.000
55	F	56	TYR	0	0.002	0.003	15.766	0.002	0.002	0.000	0.000	0.000	0.000
56	F	57	GLU	-1	-0.895	-0.937	15.774	-0.114	-0.114	0.000	0.000	0.000	0.000
57	F	58	GLN	0	-0.052	-0.043	17.013	0.003	0.003	0.000	0.000	0.000	0.000
58	F	59	GLY	0	-0.016	-0.001	20.561	0.003	0.003	0.000	0.000	0.000	0.000
59	F	60	VAL	0	0.044	0.008	23.789	0.004	0.004	0.000	0.000	0.000	0.000
60	F	61	GLU	-1	-0.893	-0.929	25.300	-0.065	-0.065	0.000	0.000	0.000	0.000
61	F	62	LYS	1	0.795	0.888	18.427	0.110	0.110	0.000	0.000	0.000	0.000
62	F	63	ASP	-1	-0.732	-0.840	21.121	-0.052	-0.052	0.000	0.000	0.000	0.000
63	F	64	LYS	1	0.825	0.893	21.214	0.045	0.045	0.000	0.000	0.000	0.000
64	F	65	PHE	0	-0.001	-0.018	16.373	0.004	0.004	0.000	0.000	0.000	0.000
65	F	66	LEU	0	0.039	0.028	16.508	-0.013	-0.013	0.000	0.000	0.000	0.000
66	F	67	ILE	0	0.019	0.011	10.416	-0.004	-0.004	0.000	0.000	0.000	0.000
67	F	68	ASN	0	-0.039	-0.031	12.809	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	69	HIS	0	0.019	-0.001	8.958	0.039	0.039	0.000	0.000	0.000	0.000
69	F	70	ALA	0	-0.028	-0.004	11.271	-0.001	-0.001	0.000	0.000	0.000	0.000
70	F	71	SER	0	0.006	0.000	11.088	0.014	0.014	0.000	0.000	0.000	0.000
71	F	72	LEU	0	0.010	0.016	8.705	-0.021	-0.021	0.000	0.000	0.000	0.000
72	F	73	THR	0	-0.004	-0.006	6.695	-0.016	-0.016	0.000	0.000	0.000	0.000
73	F	74	LEU	0	-0.040	-0.034	7.274	0.163	0.163	0.000	0.000	0.000	0.000
74	F	75	SER	0	0.045	0.026	6.553	-0.087	-0.087	0.000	0.000	0.000	0.000
75	F	76	THR	0	-0.026	-0.021	8.137	0.043	0.043	0.000	0.000	0.000	0.000
76	F	77	LEU	0	0.002	0.017	10.480	-0.026	-0.026	0.000	0.000	0.000	0.000
77	F	78	THR	0	-0.040	-0.029	12.261	0.024	0.024	0.000	0.000	0.000	0.000
78	F	79	VAL	0	0.019	0.013	15.233	-0.004	-0.004	0.000	0.000	0.000	0.000
79	F	80	THR	0	0.005	0.013	17.814	0.016	0.016	0.000	0.000	0.000	0.000
80	F	81	SER	0	-0.049	-0.037	21.537	-0.005	-0.005	0.000	0.000	0.000	0.000
81	F	82	ALA	0	0.029	0.030	23.094	0.003	0.003	0.000	0.000	0.000	0.000
82	F	83	HIS	0	0.020	0.000	24.953	0.005	0.005	0.000	0.000	0.000	0.000
83	F	84	PRO	0	-0.019	-0.021	24.985	-0.006	-0.006	0.000	0.000	0.000	0.000
84	F	85	GLU	-1	-0.727	-0.794	18.617	-0.134	-0.134	0.000	0.000	0.000	0.000
85	F	86	ASP	-1	-0.782	-0.867	20.823	-0.053	-0.053	0.000	0.000	0.000	0.000
86	F	87	SER	0	-0.091	-0.025	16.215	-0.010	-0.010	0.000	0.000	0.000	0.000
87	F	88	SER	0	-0.002	-0.014	15.511	0.001	0.001	0.000	0.000	0.000	0.000
88	F	89	PHE	0	-0.024	-0.021	11.088	0.017	0.017	0.000	0.000	0.000	0.000
89	F	90	TYR	0	-0.013	-0.011	10.844	-0.021	-0.021	0.000	0.000	0.000	0.000
90	F	91	ILE	0	-0.017	-0.006	5.960	0.009	0.009	0.000	0.000	0.000	0.000
91	F	107	TYR	0	0.010	-0.006	2.329	-0.901	-0.150	1.583	-0.581	-1.753	0.001
92	F	108	PHE	0	-0.010	-0.012	3.734	-0.858	-0.115	0.016	-0.178	-0.581	-0.001
93	F	109	GLY	0	0.059	0.039	2.308	-3.767	-1.886	1.960	-1.718	-2.124	-0.012
94	F	110	PRO	0	-0.057	-0.033	3.071	1.207	0.684	0.072	0.874	-0.423	-0.001
95	F	111	GLY	0	0.003	0.012	5.971	0.046	0.046	0.000	0.000	0.000	0.000
96	F	112	THR	0	-0.033	-0.020	8.409	0.054	0.054	0.000	0.000	0.000	0.000
97	F	113	ARG	1	0.796	0.900	10.511	0.140	0.140	0.000	0.000	0.000	0.000
98	F	114	LEU	0	0.013	-0.025	14.369	0.024	0.024	0.000	0.000	0.000	0.000
99	F	115	THR	0	-0.072	-0.055	17.362	-0.003	-0.003	0.000	0.000	0.000	0.000
100	F	116	VAL	0	-0.018	0.007	21.249	0.003	0.003	0.000	0.000	0.000	0.000
101	F	124	PRO	0	-0.059	-0.045	26.897	0.002	0.002	0.000	0.000	0.000	0.000
102	F	125	PRO	0	-0.004	-0.001	28.122	-0.005	-0.005	0.000	0.000	0.000	0.000
103	F	126	GLU	-1	-0.915	-0.967	29.506	0.000	0.000	0.000	0.000	0.000	0.000
104	F	127	VAL	0	-0.017	0.012	28.918	-0.002	-0.002	0.000	0.000	0.000	0.000
105	F	128	ALA	0	-0.001	0.008	32.263	0.003	0.003	0.000	0.000	0.000	0.000
106	F	129	VAL	0	-0.007	-0.038	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
107	F	130	PHE	0	-0.022	0.014	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
108	F	131	GLU	-1	-0.924	-0.972	36.885	-0.004	-0.004	0.000	0.000	0.000	0.000
109	F	132	PRO	0	-0.047	-0.012	36.558	-0.003	-0.003	0.000	0.000	0.000	0.000
110	F	146	VAL	0	-0.013	-0.003	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
111	F	147	CYM	-1	-0.855	-0.840	29.705	-0.034	-0.034	0.000	0.000	0.000	0.000
112	F	148	LEU	0	0.014	-0.007	31.192	-0.004	-0.004	0.000	0.000	0.000	0.000
113	F	149	ALA	0	-0.003	-0.005	27.176	0.003	0.003	0.000	0.000	0.000	0.000
114	F	150	THR	0	-0.020	-0.021	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
115	F	151	GLY	0	0.089	0.049	30.780	0.004	0.004	0.000	0.000	0.000	0.000
116	F	152	PHE	0	-0.030	0.000	22.600	0.000	0.000	0.000	0.000	0.000	0.000
117	F	186	ASN	0	-0.013	-0.016	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
118	F	187	ASP	-1	-0.837	-0.899	32.554	-0.032	-0.032	0.000	0.000	0.000	0.000
119	F	188	SER	0	-0.028	-0.008	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
120	F	189	ARG	1	0.836	0.898	28.304	0.036	0.036	0.000	0.000	0.000	0.000
121	F	190	TYR	0	-0.006	-0.008	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
122	F	191	ALA	0	-0.001	0.002	29.543	0.005	0.005	0.000	0.000	0.000	0.000
123	F	192	LEU	0	-0.025	-0.013	23.494	-0.008	-0.008	0.000	0.000	0.000	0.000
124	F	193	SER	0	-0.010	-0.011	27.414	0.008	0.008	0.000	0.000	0.000	0.000
125	F	194	SER	0	-0.015	-0.037	26.171	-0.011	-0.011	0.000	0.000	0.000	0.000
126	F	195	ARG	1	0.990	0.972	28.092	0.061	0.061	0.000	0.000	0.000	0.000
127	F	196	LEU	0	0.018	0.024	28.500	-0.004	-0.004	0.000	0.000	0.000	0.000
128	F	204	GLN	0	0.007	-0.011	40.101	-0.002	-0.002	0.000	0.000	0.000	0.000
129	F	205	ASN	0	-0.031	-0.011	35.904	0.002	0.002	0.000	0.000	0.000	0.000
130	F	206	PRO	0	0.045	0.021	38.452	-0.001	-0.001	0.000	0.000	0.000	0.000
131	F	207	ARG	1	0.851	0.883	34.248	-0.022	-0.022	0.000	0.000	0.000	0.000
132	F	208	ASN	0	-0.053	-0.010	32.590	0.002	0.002	0.000	0.000	0.000	0.000
133	F	209	HIS	0	-0.028	-0.045	28.965	0.001	0.001	0.000	0.000	0.000	0.000
134	F	210	PHE	0	0.046	0.049	28.157	0.000	0.000	0.000	0.000	0.000	0.000
135	F	211	ARG	1	0.920	0.926	23.293	-0.019	-0.019	0.000	0.000	0.000	0.000
136	F	212	CYS	0	-0.067	-0.071	24.362	0.002	0.002	0.000	0.000	0.000	0.000
137	F	213	GLN	0	0.020	0.028	19.638	-0.008	-0.008	0.000	0.000	0.000	0.000
138	F	214	VAL	0	0.037	0.038	20.857	-0.009	-0.009	0.000	0.000	0.000	0.000
139	F	215	GLN	0	-0.032	-0.033	17.378	0.008	0.008	0.000	0.000	0.000	0.000
140	F	216	PHE	0	0.041	0.032	21.280	-0.005	-0.005	0.000	0.000	0.000	0.000
141	F	217	TYR	0	-0.003	-0.005	18.567	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	233	VAL	0	0.034	0.014	23.578	-0.001	-0.001	0.000	0.000	0.000	0.000
143	F	234	THR	0	-0.077	-0.050	19.716	0.008	0.008	0.000	0.000	0.000	0.000
144	F	235	GLN	0	0.096	0.019	21.011	-0.005	-0.005	0.000	0.000	0.000	0.000
145	F	236	ILE	0	-0.069	-0.022	19.588	-0.002	-0.002	0.000	0.000	0.000	0.000
146	F	237	VAL	0	0.046	0.041	22.760	0.005	0.005	0.000	0.000	0.000	0.000
147	F	238	SER	0	-0.058	-0.045	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
148	F	239	ALA	0	0.046	0.027	27.223	0.000	0.000	0.000	0.000	0.000	0.000
149	F	240	GLU	-1	-0.791	-0.835	29.853	0.018	0.018	0.000	0.000	0.000	0.000

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