FMO DATABASE

FMODB ID: 728LK

Calculation Name: 1JKG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JKG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU9

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	139
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1257955.760455
FMO2-HF: Nuclear repulsion	1201900.009968
FMO2-HF: Total energy	-56055.750487
FMO2-MP2: Total energy	-56216.346459

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.427	1.961	0.765	-2.322	-2.83	-0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.021

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	4	VAL	0	-0.001	-0.002	2.624	-1.630	1.262	0.153	-1.522	-1.523	0.007
4	A	5	ASP	-1	-0.787	-0.889	2.845	-2.496	-1.271	0.613	-0.778	-1.060	-0.008
5	A	6	PHE	0	0.051	0.015	4.537	0.299	0.434	-0.001	-0.007	-0.126	0.000
6	A	7	LYS	1	0.842	0.896	5.605	0.461	0.461	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.023	-0.017	7.707	0.091	0.091	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.023	-0.012	3.788	-0.130	0.006	0.000	-0.015	-0.121	0.000
9	A	10	VAL	0	-0.003	0.000	9.078	0.092	0.092	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.791	-0.872	11.690	-0.260	-0.260	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.043	-0.026	12.018	0.061	0.061	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.007	-0.005	13.016	0.030	0.030	0.000	0.000	0.000	0.000
13	A	14	CYS	0	0.007	-0.014	14.685	0.030	0.030	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.857	0.916	17.188	0.182	0.182	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.015	-0.008	17.174	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.007	-0.003	18.733	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.921	-0.960	20.498	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.855	-0.907	22.504	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.004	-0.007	22.558	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.027	0.013	24.140	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	ASN	0	0.001	0.009	26.292	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.004	-0.002	27.510	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.005	0.000	27.533	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.061	-0.009	28.304	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.024	0.003	32.096	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.077	-0.055	31.979	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.037	0.002	33.128	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.764	-0.853	35.275	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.869	0.935	37.487	0.017	0.017	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.877	0.935	36.459	0.025	0.025	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.875	0.917	36.910	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.877	0.919	36.977	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.055	-0.018	33.485	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.035	0.015	31.553	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.075	0.041	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.927	0.978	30.960	0.028	0.028	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.026	-0.003	27.367	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.010	-0.028	26.194	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.009	-0.003	22.040	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.043	0.015	26.184	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.026	-0.029	25.483	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.015	0.017	26.312	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.006	-0.007	27.275	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.012	0.000	28.170	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.006	0.007	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.084	0.029	31.782	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.009	-0.020	34.384	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.034	-0.024	34.651	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.046	-0.011	35.968	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.006	0.005	33.460	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.006	0.017	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.015	-0.015	32.087	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.031	0.036	31.413	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.035	-0.031	30.009	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.902	-0.957	32.623	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.038	0.002	35.776	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.062	-0.027	30.398	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.012	0.002	34.882	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.944	-0.962	36.877	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.027	-0.012	35.832	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.007	-0.018	31.953	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.917	-0.946	38.036	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.027	0.004	41.350	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.043	-0.005	37.752	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.031	0.024	41.855	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.023	0.008	41.954	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.032	-0.035	38.278	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.964	-0.970	39.681	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.006	-0.026	33.690	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.038	-0.013	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.013	-0.005	29.020	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.005	-0.005	31.731	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.021	-0.006	26.545	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.013	-0.007	22.828	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.884	-0.928	19.990	0.074	0.074	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.094	-0.039	17.717	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.019	0.007	14.223	0.037	0.037	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.015	0.006	9.662	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.030	-0.018	11.579	0.072	0.072	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.022	0.013	6.896	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.853	-0.947	6.053	0.463	0.463	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.997	-1.000	9.164	0.728	0.728	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.047	-0.012	11.725	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.053	-0.020	12.707	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.048	0.027	11.799	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.075	-0.043	11.386	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.006	-0.008	12.329	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.013	0.017	10.344	0.029	0.029	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.014	-0.023	12.303	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.003	0.007	13.027	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.000	0.020	15.420	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.000	-0.004	17.886	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.003	-0.009	20.812	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.007	-0.008	23.676	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.066	-0.032	26.951	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.066	0.033	30.241	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.020	0.000	33.472	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.000	-0.003	36.600	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.893	0.941	38.501	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.015	-0.003	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.857	-0.940	42.987	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.001	0.002	46.445	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.083	-0.044	44.045	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.924	0.972	43.813	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.025	0.012	41.174	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.774	0.879	39.448	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.801	-0.900	36.245	0.023	0.023	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.077	-0.042	30.804	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.051	0.026	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.021	-0.023	27.657	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.048	-0.016	23.540	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.037	0.011	22.290	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.022	0.021	17.535	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.017	-0.002	18.460	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.037	0.006	16.916	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.023	-0.006	15.055	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.039	-0.010	17.050	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.037	0.019	17.218	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.003	-0.031	19.170	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.030	-0.008	22.476	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.015	0.004	24.383	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.015	0.002	21.597	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.003	0.000	16.598	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.019	0.000	19.802	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	TRP	0	0.031	0.015	13.682	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.866	0.929	20.754	0.048	0.048	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.018	0.025	21.563	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.014	-0.016	20.961	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.014	22.873	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.728	-0.839	24.020	0.026	0.026	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.009	0.012	26.636	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.010	0.018	28.595	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.926	0.970	31.425	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.006	0.007	33.978	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.010	-0.017	33.428	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.804	-0.888	36.900	0.032	0.032	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.010	-0.020	37.589	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.027	-0.005	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.023	0.000	42.920	-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:2:ALA)