FMO DATABASE

FMODB ID: 9GK82

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1242382.644591
FMO2-HF: Nuclear repulsion	1186791.708505
FMO2-HF: Total energy	-55590.936086
FMO2-MP2: Total energy	-55751.877356

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.
-26.055	-26.025	19.235	-8.173	-11.093	0.073

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 : 0.047 / q_NPA : 0.003

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	0.016	-0.001	2.811	-3.069	-0.595	0.069	-1.004	-1.539	-0.003
4	A	10	VAL	0	0.009	0.013	2.568	-0.556	0.985	1.407	-0.825	-2.123	0.001
5	A	11	LEU	0	-0.003	0.017	4.977	0.842	1.096	-0.001	-0.022	-0.231	0.000
6	A	12	ASP	-1	-0.871	-0.954	6.754	-0.386	-0.386	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.009	-0.004	7.626	0.211	0.211	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.078	-0.035	8.541	0.205	0.205	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.045	0.010	10.348	0.152	0.152	0.000	0.000	0.000	0.000
10	A	16	TYR	0	0.074	0.055	12.327	0.015	0.015	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.016	-0.001	13.197	0.122	0.122	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.035	-0.009	14.441	0.066	0.066	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.856	-0.930	16.246	-0.131	-0.131	0.000	0.000	0.000	0.000
14	A	20	GLN	0	-0.014	-0.015	17.813	0.057	0.057	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.066	-0.042	18.175	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.052	0.024	20.353	0.024	0.024	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.027	-0.007	22.373	0.025	0.025	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.042	-0.029	23.913	0.011	0.011	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.050	-0.018	23.371	0.015	0.015	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.018	-0.012	26.207	0.027	0.027	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.874	-0.927	28.685	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.870	0.906	30.754	0.070	0.070	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.019	0.006	33.451	0.005	0.005	0.000	0.000	0.000	0.000
24	A	30	TRP	0	-0.010	0.013	27.400	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.031	0.004	27.740	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.861	-0.931	31.821	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.075	-0.029	35.309	0.006	0.006	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.073	-0.026	30.721	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.008	0.002	33.060	0.012	0.012	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.059	0.016	33.009	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	37	ILE	0	-0.002	0.012	30.334	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.025	-0.004	28.520	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.040	-0.028	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.775	-0.903	28.159	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.038	-0.010	24.461	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.026	-0.016	23.718	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.024	0.023	23.062	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.008	0.001	22.884	0.008	0.008	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.037	-0.031	19.821	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.002	-0.003	18.361	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.043	0.031	18.428	0.018	0.018	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.063	-0.021	15.068	0.030	0.030	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.848	0.910	14.125	0.595	0.595	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.016	0.004	13.746	0.007	0.007	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.812	-0.875	14.386	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	52	PHE	0	-0.074	-0.042	9.808	0.050	0.050	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.061	0.031	9.534	0.146	0.146	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.077	0.069	10.618	0.422	0.422	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.820	-0.912	9.314	0.591	0.591	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.084	-0.035	4.880	0.453	0.453	0.000	0.000	0.000	0.000
51	A	57	SER	0	0.008	-0.005	7.014	1.349	1.349	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.012	-0.005	9.419	0.375	0.375	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.856	0.941	5.917	-0.538	-0.538	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.035	-0.010	2.492	1.567	2.033	2.429	-0.787	-2.109	0.015
55	A	61	MET	0	0.032	0.026	6.342	-0.439	-0.439	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.888	0.955	9.204	-1.865	-1.865	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.851	0.899	1.772	-30.962	-35.667	15.331	-5.535	-5.091	0.060
58	A	64	GLN	0	-0.048	-0.020	7.879	0.171	0.171	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.041	0.014	9.827	-0.432	-0.432	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.065	-0.049	10.367	0.055	0.055	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.034	-0.025	6.887	0.841	0.841	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.865	-0.919	11.811	1.572	1.572	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.018	0.001	14.052	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.071	-0.006	15.546	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	71	ASN	0	-0.003	0.030	16.337	0.088	0.088	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.063	-0.085	14.129	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.863	-0.933	16.401	0.752	0.752	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.936	-0.969	16.278	0.909	0.909	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.056	0.062	13.743	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.052	-0.039	15.013	0.138	0.138	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.071	-0.047	17.433	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.072	-0.040	16.599	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.050	0.028	17.115	0.046	0.046	0.000	0.000	0.000	0.000
74	A	80	PHE	0	-0.014	-0.027	16.262	0.036	0.036	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.963	0.965	17.385	-0.402	-0.402	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.806	-0.874	18.888	0.678	0.678	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.034	0.024	12.782	0.039	0.039	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.050	-0.015	15.886	0.046	0.046	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.900	0.937	17.613	-0.619	-0.619	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.787	-0.878	16.510	0.835	0.835	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.068	0.025	14.547	0.004	0.004	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.029	0.007	16.108	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.827	0.912	19.660	-0.823	-0.823	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.032	-0.019	15.851	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.032	-0.002	17.784	0.011	0.011	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.016	-0.018	12.115	0.025	0.025	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.005	0.000	15.267	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.042	0.008	17.570	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.769	-0.849	20.924	0.355	0.355	0.000	0.000	0.000	0.000
90	A	96	MET	0	0.016	0.001	20.524	0.027	0.027	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.108	-0.074	21.543	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.883	0.919	21.623	-0.376	-0.376	0.000	0.000	0.000	0.000
93	A	99	TRP	0	0.060	0.032	13.705	0.040	0.040	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.081	-0.057	19.175	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.035	0.023	21.662	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.009	-0.051	17.756	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.839	0.931	18.302	-0.437	-0.437	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.880	-0.922	19.513	0.270	0.270	0.000	0.000	0.000	0.000
99	A	105	MET	0	0.004	0.010	20.337	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.801	0.878	14.167	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	107	ASN	0	-0.102	-0.060	19.299	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.005	0.006	21.664	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	109	THR	0	-0.017	-0.014	19.296	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.017	0.014	22.244	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	111	HIS	0	-0.065	-0.062	23.412	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.018	-0.009	23.272	0.006	0.006	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.064	-0.004	25.975	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.860	-0.907	28.242	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.027	-0.030	29.678	0.010	0.010	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.890	-0.935	30.510	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.798	0.892	28.296	0.006	0.006	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.025	0.011	26.139	0.012	0.012	0.000	0.000	0.000	0.000
113	A	119	MET	0	0.020	0.009	26.280	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.020	-0.004	28.237	0.008	0.008	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.019	-0.006	22.233	0.019	0.019	0.000	0.000	0.000	0.000
116	A	122	TYR	0	0.068	0.014	23.117	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.008	0.009	24.528	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.073	-0.043	23.894	0.039	0.039	0.000	0.000	0.000	0.000
119	A	125	ILE	0	-0.034	-0.022	19.475	0.030	0.030	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.870	-0.927	20.852	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.866	-0.912	22.541	0.273	0.273	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.022	0.009	13.961	0.056	0.056	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.032	-0.001	16.987	0.058	0.058	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.022	0.020	18.303	0.036	0.036	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.824	-0.921	18.518	0.535	0.535	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.083	-0.063	13.921	0.095	0.095	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.038	0.012	13.999	0.089	0.089	0.000	0.000	0.000	0.000
128	A	134	PHE	0	-0.041	-0.012	15.880	0.027	0.027	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.037	-0.005	11.008	0.091	0.091	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.042	-0.027	9.500	0.252	0.252	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.784	-0.865	12.066	0.359	0.359	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.081	-0.035	14.518	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.053	-0.042	8.145	0.159	0.159	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.779	0.879	10.076	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.083	-0.023	11.325	0.093	0.093	0.000	0.000	0.000	0.000

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