FMO DATABASE

FMODB ID: LJ9N9

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	OptH
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	-1242992.62414
FMO2-HF: Nuclear repulsion	1187403.357096
FMO2-HF: Total energy	-55589.267043
FMO2-MP2: Total energy	-55750.379955

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.
-10.4	-4.627	12.091	-6.763	-11.1	0.031

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 : -0.005 / q_NPA : -0.034

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	0.033	0.004	2.893	-2.915	-0.746	0.063	-0.879	-1.354	-0.002
4	A	10	VAL	0	-0.037	0.004	2.375	-1.930	-0.047	2.096	-1.397	-2.581	0.006
5	A	11	LEU	0	0.000	0.014	4.361	-0.340	-0.031	-0.001	-0.037	-0.271	0.000
6	A	12	ASP	-1	-0.880	-0.953	6.094	0.327	0.327	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.031	0.000	7.622	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.080	-0.035	8.829	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.050	0.014	10.196	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	16	TYR	0	0.079	0.054	12.150	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.019	0.001	13.190	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.026	-0.019	14.452	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.871	-0.936	16.195	0.354	0.354	0.000	0.000	0.000	0.000
14	A	20	GLN	0	-0.027	-0.019	17.808	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.075	-0.034	18.545	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.050	0.016	20.496	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.012	0.001	22.220	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.047	-0.032	23.906	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.062	-0.019	23.819	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.017	-0.012	26.113	0.005	0.005	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.890	-0.926	28.617	0.008	0.008	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.956	0.954	30.752	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.002	0.018	33.542	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	30	TRP	0	0.000	0.017	28.237	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.013	0.006	28.240	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.928	-0.978	32.083	0.006	0.006	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.089	-0.039	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.087	-0.049	31.073	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.014	-0.011	33.636	0.005	0.005	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.056	0.017	33.259	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.002	0.011	30.539	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.032	-0.007	28.869	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.027	-0.019	28.433	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.802	-0.922	28.370	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.035	-0.004	24.701	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.013	-0.012	23.899	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.022	0.028	23.273	0.010	0.010	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.009	-0.009	23.035	0.015	0.015	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.041	-0.034	20.018	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.013	0.002	18.553	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.005	0.013	18.571	0.043	0.043	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.001	0.007	15.447	0.073	0.073	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.833	0.901	14.299	0.167	0.167	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.011	0.003	13.873	0.078	0.078	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.862	-0.922	14.411	0.035	0.035	0.000	0.000	0.000	0.000
46	A	52	PHE	0	-0.068	-0.036	9.879	0.012	0.012	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.059	0.027	9.552	0.192	0.192	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.062	0.063	10.304	0.427	0.427	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.835	-0.944	9.199	0.294	0.294	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.087	-0.035	5.008	0.102	0.102	0.000	0.000	0.000	0.000
51	A	57	SER	0	0.016	0.001	6.703	1.376	1.376	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.029	0.002	8.960	0.211	0.211	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.837	0.927	5.647	0.249	0.249	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.043	-0.012	2.791	1.240	2.146	2.465	-1.013	-2.358	0.013
55	A	61	MET	0	0.036	0.027	6.358	-0.552	-0.552	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.936	0.979	9.417	-0.914	-0.914	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.938	0.946	1.824	-12.124	-11.618	7.468	-3.437	-4.536	0.014
58	A	64	GLN	0	-0.040	-0.005	8.439	0.253	0.253	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.024	0.009	10.107	-0.369	-0.369	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.084	-0.046	10.538	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.053	-0.036	6.937	0.080	0.080	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.933	-0.962	11.803	1.339	1.339	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.028	0.025	14.037	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.077	0.020	15.544	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.021	0.041	16.335	0.087	0.087	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.076	-0.107	14.088	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.862	-0.944	16.426	0.367	0.367	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.940	-0.972	16.950	0.209	0.209	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.048	0.036	14.541	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.083	-0.047	15.470	0.036	0.036	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.066	-0.044	17.706	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.013	0.021	17.040	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.033	0.019	17.377	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	80	PHE	0	-0.029	-0.037	15.938	0.037	0.037	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.976	0.960	17.516	-0.297	-0.297	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.846	-0.892	19.180	0.469	0.469	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.031	0.025	13.122	0.057	0.057	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.055	-0.026	15.781	0.085	0.085	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.945	0.964	17.608	-0.450	-0.450	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.883	-0.965	16.798	0.678	0.678	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.057	0.027	14.525	0.032	0.032	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.023	0.006	16.076	0.014	0.014	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.924	0.972	19.535	-0.650	-0.650	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.049	-0.029	15.311	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.026	0.002	17.613	0.044	0.044	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.018	-0.019	11.620	0.062	0.062	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.003	0.006	14.965	0.021	0.021	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.049	0.008	17.181	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.769	-0.824	20.500	0.398	0.398	0.000	0.000	0.000	0.000
90	A	96	MET	0	0.017	0.003	20.263	0.027	0.027	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.154	-0.138	21.314	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.998	0.999	20.956	-0.522	-0.522	0.000	0.000	0.000	0.000
93	A	99	TRP	0	0.064	0.040	13.461	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.110	-0.068	18.837	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.040	0.032	21.443	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.002	-0.049	17.251	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.943	0.990	18.373	-0.368	-0.368	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.967	-0.968	19.338	0.207	0.207	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.019	0.001	20.283	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.899	0.936	14.454	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	107	ASN	0	-0.113	-0.057	19.202	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.008	0.014	21.529	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.005	0.009	19.328	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.009	-0.004	22.222	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	111	HIS	0	-0.078	-0.063	23.381	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.029	0.004	23.294	0.010	0.010	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.053	-0.006	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.935	-0.956	28.303	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.053	-0.007	28.780	0.018	0.018	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.890	-0.933	30.592	0.036	0.036	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.894	0.946	28.263	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.020	0.020	26.207	0.018	0.018	0.000	0.000	0.000	0.000
113	A	119	MET	0	0.030	0.006	26.356	0.012	0.012	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.039	-0.012	28.303	0.018	0.018	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.013	-0.015	22.200	0.024	0.024	0.000	0.000	0.000	0.000
116	A	122	TYR	0	0.063	0.006	23.068	0.027	0.027	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.007	0.013	24.521	0.021	0.021	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.046	-0.023	23.656	0.039	0.039	0.000	0.000	0.000	0.000
119	A	125	ILE	0	-0.028	-0.019	19.400	0.046	0.046	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.862	-0.925	20.380	0.265	0.265	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.870	-0.924	21.733	0.477	0.477	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.000	0.011	13.631	0.084	0.084	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.021	-0.017	16.207	0.108	0.108	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.022	0.025	17.449	0.081	0.081	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.896	-0.961	17.844	0.744	0.744	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.096	-0.059	13.248	0.158	0.158	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.031	0.009	13.221	0.201	0.201	0.000	0.000	0.000	0.000
128	A	134	PHE	0	-0.048	-0.012	15.063	0.050	0.050	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.032	-0.005	10.218	0.098	0.098	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.049	-0.031	9.356	0.321	0.321	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.782	-0.880	11.296	1.212	1.212	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.077	-0.035	14.080	0.007	0.007	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.067	-0.046	7.725	0.167	0.167	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.785	0.901	10.364	-0.992	-0.992	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.063	-0.018	11.443	-0.042	-0.042	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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