FMO DATABASE

FMODB ID: M3JNZ

Calculation Name: 1JOG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JOG

Chain ID: A

ChEMBL ID:

UniProt ID: P43934

Base Structure: X-ray

Registration Date: 2023-06-19

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1243564.228521
FMO2-HF: Nuclear repulsion	1187972.492052
FMO2-HF: Total energy	-55591.736469
FMO2-MP2: Total energy	-55752.554345

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:7:ASN)

Summations of interaction energy for fragment #1(A:7:ASN)

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.
-28.461	-26.032	14.386	-7.226	-9.588	0.057

Interaction energy analysis for fragmet #1(A:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.011

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	9	ASN	0	0.029	0.002	2.770	-5.369	-2.103	0.258	-1.487	-2.037	-0.010
4	A	10	VAL	0	-0.020	-0.007	2.834	-0.461	1.109	0.470	-0.600	-1.440	0.000
5	A	11	LEU	0	0.007	0.010	5.468	0.987	0.987	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.838	-0.914	7.369	-0.485	-0.485	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.019	0.003	8.197	0.190	0.190	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.047	-0.024	8.961	0.245	0.245	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.021	0.003	10.688	0.164	0.164	0.000	0.000	0.000	0.000
10	A	16	TYR	0	0.028	0.019	12.883	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.026	-0.012	13.584	0.127	0.127	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.014	-0.004	14.905	0.060	0.060	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.864	-0.934	16.679	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.020	0.003	18.395	0.049	0.049	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.066	-0.034	18.744	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.051	0.030	20.867	0.025	0.025	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.014	0.009	22.874	0.027	0.027	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.049	-0.032	24.226	0.011	0.011	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.045	-0.021	24.045	0.014	0.014	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.034	-0.022	26.668	0.032	0.032	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.880	-0.932	29.027	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.867	0.904	31.282	0.082	0.082	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.057	-0.023	34.009	0.009	0.009	0.000	0.000	0.000	0.000
24	A	30	TRP	0	0.032	0.025	27.205	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.022	0.012	28.292	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.826	-0.905	32.138	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.070	-0.032	35.567	0.008	0.008	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.069	-0.023	30.786	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.000	0.000	33.511	0.014	0.014	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.031	0.009	33.384	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.015	0.006	31.011	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.023	-0.005	28.640	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.041	-0.020	28.444	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.777	-0.891	28.559	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.038	-0.022	25.075	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.038	-0.016	24.185	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.021	0.022	23.412	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.020	0.003	23.221	0.007	0.007	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.013	-0.007	20.187	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.005	-0.007	18.791	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.025	0.013	18.794	0.017	0.017	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.067	-0.032	15.660	0.034	0.034	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.847	0.913	14.463	0.625	0.625	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.018	0.009	14.088	0.007	0.007	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.789	-0.859	14.786	0.010	0.010	0.000	0.000	0.000	0.000
46	A	52	PHE	0	-0.054	-0.026	10.457	0.070	0.070	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.050	0.030	9.933	0.114	0.114	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.036	0.041	11.156	0.380	0.380	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.838	-0.924	9.604	0.593	0.593	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.093	-0.049	5.276	0.477	0.477	0.000	0.000	0.000	0.000
51	A	57	SER	0	0.024	0.007	7.288	1.211	1.211	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.026	0.010	9.554	0.496	0.496	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.879	0.950	6.370	-0.608	-0.608	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.042	-0.007	2.516	1.000	1.965	1.593	-0.786	-1.771	0.014
55	A	61	MET	0	-0.002	0.015	6.463	-0.277	-0.277	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.889	0.942	9.771	-1.792	-1.792	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.861	0.909	1.804	-31.635	-35.007	12.065	-4.353	-4.340	0.053
58	A	64	GLN	0	-0.027	-0.012	8.028	0.382	0.382	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.049	0.014	9.376	-0.494	-0.494	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.094	-0.055	10.333	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.041	-0.023	6.785	1.237	1.237	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.860	-0.911	11.609	1.750	1.750	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.039	-0.026	13.994	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.042	0.009	15.659	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	71	ASN	0	-0.019	-0.013	16.124	0.105	0.105	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.072	-0.055	13.726	0.018	0.018	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.863	-0.925	16.053	0.807	0.807	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.864	-0.931	16.462	1.178	1.178	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.040	0.029	13.468	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.076	-0.042	15.923	0.045	0.045	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.039	-0.018	17.245	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.070	-0.037	16.731	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.045	0.020	17.636	0.037	0.037	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.002	-0.019	16.644	0.049	0.049	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.946	0.965	17.936	-0.431	-0.431	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.829	-0.886	19.256	0.701	0.701	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.018	0.013	12.962	0.048	0.048	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.001	0.007	15.973	0.057	0.057	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.859	0.910	17.871	-0.641	-0.641	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.752	-0.839	16.598	0.890	0.890	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.032	0.008	14.614	0.026	0.026	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.028	-0.002	16.149	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.795	0.871	19.718	-0.869	-0.869	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.015	-0.006	16.067	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.016	0.010	17.559	0.027	0.027	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.006	-0.003	11.960	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.013	-0.009	15.461	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.046	0.018	17.868	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.774	-0.854	21.187	0.363	0.363	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.006	-0.003	20.631	0.006	0.006	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.096	-0.072	21.659	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.864	0.910	22.053	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	99	TRP	0	0.036	0.004	14.087	0.045	0.045	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.074	-0.052	19.573	0.015	0.015	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.026	0.017	22.073	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	102	TYR	0	0.012	-0.036	18.237	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.811	0.899	19.080	-0.428	-0.428	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.849	-0.907	20.064	0.290	0.290	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.002	0.021	20.827	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.822	0.886	14.735	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	107	ASN	0	-0.120	-0.065	20.169	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.033	-0.014	22.726	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.005	-0.014	19.736	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.012	0.014	22.694	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	111	HIS	0	-0.038	-0.029	23.893	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.009	-0.020	23.808	0.004	0.004	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.053	-0.012	26.432	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.886	-0.920	28.991	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.050	-0.003	30.105	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.889	-0.941	30.995	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.797	0.892	28.620	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.016	0.012	26.551	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	MET	0	0.010	0.004	26.873	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.020	-0.008	28.746	0.007	0.007	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.019	-0.003	22.682	0.021	0.021	0.000	0.000	0.000	0.000
116	A	122	TYR	0	0.073	0.010	23.758	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.017	-0.008	25.032	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.051	-0.035	24.211	0.042	0.042	0.000	0.000	0.000	0.000
119	A	125	ILE	0	-0.030	-0.013	19.785	0.032	0.032	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.879	-0.940	21.106	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.861	-0.912	22.800	0.261	0.261	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.034	0.008	14.397	0.051	0.051	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.016	0.019	17.218	0.057	0.057	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.030	0.022	18.537	0.029	0.029	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.814	-0.890	18.419	0.560	0.560	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.064	-0.063	13.979	0.086	0.086	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.033	0.024	14.055	0.060	0.060	0.000	0.000	0.000	0.000
128	A	134	PHE	0	-0.030	-0.016	15.760	0.045	0.045	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.036	-0.010	11.175	0.103	0.103	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.030	-0.019	9.213	0.292	0.292	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.812	-0.870	11.902	0.315	0.315	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.064	-0.026	14.123	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.040	-0.026	8.060	0.217	0.217	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.746	0.836	9.033	0.084	0.084	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.120	-0.041	10.636	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)