FMO DATABASE

FMODB ID: 2N52R

Calculation Name: 1KJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KJN

Chain ID: A

ChEMBL ID:

UniProt ID: O26871

Base Structure: X-ray

Registration Date: 2023-09-23

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1448316.711051
FMO2-HF: Nuclear repulsion	1389455.259377
FMO2-HF: Total energy	-58861.451674
FMO2-MP2: Total energy	-59032.185516

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:THR)

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

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.
-7.777	-4.246	0.099	-1.856	-1.775	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.041

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	LYS	1	0.775	0.895	3.791	-0.726	1.111	-0.022	-0.981	-0.834	0.000
4	A	9	ALA	0	-0.014	-0.008	6.706	0.571	0.571	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.015	0.024	9.182	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	11	MET	0	-0.055	-0.026	12.877	0.120	0.120	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.038	0.016	15.283	0.003	0.003	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.074	-0.043	18.892	0.034	0.034	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.105	0.054	21.835	0.005	0.005	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.095	-0.038	25.518	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.036	-0.020	27.105	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.869	-0.922	28.638	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.012	-0.018	28.905	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.009	-0.007	28.635	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.030	-0.012	26.181	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.009	0.011	23.562	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.058	0.035	22.491	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	23	PRO	0	-0.002	-0.002	21.422	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.003	-0.005	20.785	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.037	0.048	18.322	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.033	0.010	16.618	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.106	-0.083	16.185	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	28	THR	0	0.017	-0.024	14.039	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.026	-0.006	12.264	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	30	HIS	0	0.013	0.009	11.172	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.808	0.894	11.582	0.131	0.131	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.022	0.013	8.407	0.047	0.047	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.891	0.943	6.978	0.986	0.986	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.848	0.937	7.538	0.216	0.216	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.833	0.917	6.621	0.015	0.015	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.028	-0.005	3.405	0.501	0.746	0.009	-0.056	-0.199	0.000
32	A	37	PHE	0	-0.035	-0.003	3.054	-3.447	-2.109	0.113	-0.810	-0.641	-0.008
33	A	38	ARG	1	0.840	0.914	4.354	2.241	2.352	-0.001	-0.009	-0.101	0.000
34	A	39	VAL	0	-0.037	-0.037	6.804	0.063	0.063	0.000	0.000	0.000	0.000
35	A	40	THR	0	0.021	0.003	9.902	0.032	0.032	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.019	-0.013	13.001	0.063	0.063	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.005	-0.014	16.227	0.020	0.020	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.043	-0.008	19.191	0.025	0.025	0.000	0.000	0.000	0.000
39	A	44	ASN	0	0.066	0.044	22.727	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	45	PRO	0	0.068	0.010	25.802	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.023	-0.006	27.279	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.051	0.019	24.122	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.039	0.016	20.508	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.969	23.492	0.197	0.197	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.030	-0.014	25.790	0.008	0.008	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.030	0.008	19.063	0.010	0.010	0.000	0.000	0.000	0.000
47	A	52	GLN	0	-0.002	-0.007	22.058	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.059	-0.023	23.125	0.010	0.010	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.057	-0.021	23.221	0.014	0.014	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.831	-0.911	17.920	-0.399	-0.399	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.044	-0.011	21.165	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.958	-0.985	20.914	-0.227	-0.227	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.040	-0.002	18.147	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.049	-0.025	16.045	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.072	-0.054	14.284	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.040	-0.009	12.955	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.813	-0.878	9.759	-1.368	-1.368	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.832	-0.879	12.698	-0.946	-0.946	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.025	-0.014	14.940	0.024	0.024	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.003	0.010	17.482	0.028	0.028	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.821	-0.889	20.060	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.014	0.016	22.165	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.821	-0.906	23.311	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	69	SER	0	-0.066	-0.058	23.149	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	CYS	0	-0.067	-0.023	18.267	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	71	ILE	0	0.003	-0.004	20.249	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.135	-0.065	22.570	0.034	0.034	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.919	-0.956	18.696	-0.321	-0.321	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.081	-0.013	15.190	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.006	-0.004	16.175	0.069	0.069	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.864	-0.923	14.591	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.030	-0.017	11.016	0.014	0.014	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.906	-0.951	9.770	-1.325	-1.325	0.000	0.000	0.000	0.000
74	A	79	TYR	0	0.000	-0.017	9.051	-0.391	-0.391	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.838	-0.913	5.050	-2.398	-2.398	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.038	-0.025	8.329	0.271	0.271	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.026	0.026	10.669	-0.178	-0.178	0.000	0.000	0.000	0.000
78	A	83	ALA	0	-0.005	0.004	13.899	0.088	0.088	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.050	0.025	15.719	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	85	PHE	0	-0.101	-0.047	17.724	0.038	0.038	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.019	-0.012	21.885	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.023	-0.010	25.266	0.013	0.013	0.000	0.000	0.000	0.000
83	A	88	ASN	0	0.008	-0.029	28.430	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.782	-0.893	29.128	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.038	-0.012	29.965	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.032	-0.018	25.422	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.034	0.018	25.156	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.047	0.024	25.872	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	94	TYR	0	-0.057	-0.049	23.731	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.020	0.000	19.161	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.049	0.026	21.695	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.047	-0.026	23.068	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.014	-0.039	18.731	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.014	0.005	18.403	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.011	0.008	18.960	0.006	0.006	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.058	-0.023	17.833	0.010	0.010	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.031	-0.031	12.774	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	ASN	0	-0.096	-0.035	14.556	0.010	0.010	0.000	0.000	0.000	0.000
99	A	104	THR	0	0.018	0.010	10.729	0.070	0.070	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.896	-0.938	12.156	0.112	0.112	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.006	-0.018	13.778	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.070	-0.033	15.629	0.043	0.043	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.055	0.039	17.575	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.050	-0.031	17.750	0.025	0.025	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.038	0.023	21.973	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	111	PHE	0	-0.074	-0.064	24.307	0.010	0.010	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.661	-0.822	28.162	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.722	0.841	31.797	0.082	0.082	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.888	-0.947	34.695	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.044	-0.052	34.959	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.865	-0.911	35.382	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.033	0.029	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.117	-0.054	29.693	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.925	-0.959	31.464	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.902	-0.942	33.138	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.016	-0.008	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.062	-0.044	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.048	-0.033	29.108	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.866	-0.926	29.288	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.036	-0.013	24.038	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	126	MET	0	-0.061	-0.030	26.414	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.977	-0.977	28.092	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.092	-0.059	27.671	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.083	-0.050	22.010	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.943	-0.946	20.767	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.017	-0.020	19.814	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.864	-0.910	18.406	0.019	0.019	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.032	0.003	20.356	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.066	-0.020	18.889	0.016	0.016	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.078	0.046	23.031	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.086	-0.062	26.456	0.012	0.012	0.000	0.000	0.000	0.000
132	A	137	ARG	1	1.008	1.029	28.707	0.054	0.054	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.077	-0.046	28.593	0.006	0.006	0.000	0.000	0.000	0.000
134	A	139	HIS	0	0.072	0.028	30.392	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	140	HIS	0	0.060	0.012	30.749	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.017	0.000	30.198	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.094	0.037	25.025	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.018	-0.004	25.727	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.002	-0.003	25.995	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	LEU	0	0.073	0.033	23.342	0.007	0.007	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.906	0.944	21.010	0.120	0.120	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.036	-0.022	21.179	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.898	0.940	22.048	0.080	0.080	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.064	0.045	16.823	0.011	0.011	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.798	-0.864	17.334	-0.130	-0.130	0.000	0.000	0.000	0.000
146	A	151	ARG	1	0.817	0.890	17.685	0.029	0.029	0.000	0.000	0.000	0.000
147	A	152	PHE	0	0.092	0.056	13.797	0.017	0.017	0.000	0.000	0.000	0.000
148	A	153	MET	0	0.030	0.006	12.361	0.033	0.033	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.972	-0.970	13.417	0.031	0.031	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.938	-0.990	14.947	0.098	0.098	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.769	0.903	13.629	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	157	PRO	0	0.025	0.044	8.408	0.126	0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)