FMO DATABASE

FMODB ID: 7GL9K

Calculation Name: 4JG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1293069.824017
FMO2-HF: Nuclear repulsion	1238129.411638
FMO2-HF: Total energy	-54940.412379
FMO2-MP2: Total energy	-55101.095347

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:36:SER)

Summations of interaction energy for fragment #1(A:36:SER)

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.
-26.539	-14.989	5.168	-7.34	-9.377	0.013

Interaction energy analysis for fragmet #1(A:36:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.024

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	38	GLN	0	-0.029	0.003	2.122	-10.051	-6.526	3.708	-3.396	-3.836	0.033
4	A	39	VAL	0	0.009	0.014	2.704	-5.587	-3.325	0.491	-1.000	-1.753	0.007
5	A	40	ASN	0	-0.018	-0.007	3.054	-3.160	-2.100	0.137	-0.648	-0.549	-0.006
6	A	41	ALA	0	-0.001	0.000	4.964	0.110	0.110	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.025	0.016	6.661	0.010	0.010	0.000	0.000	0.000	0.000
8	A	43	SER	0	0.022	0.009	8.732	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	44	PHE	0	-0.015	0.001	10.188	0.044	0.044	0.000	0.000	0.000	0.000
10	A	45	PHE	0	-0.016	-0.011	5.429	0.077	0.077	0.000	0.000	0.000	0.000
11	A	46	HIS	0	0.009	0.005	7.567	0.038	0.038	0.000	0.000	0.000	0.000
12	A	47	LEU	0	0.063	0.012	3.794	-0.640	-0.232	0.015	-0.154	-0.269	0.001
13	A	48	SER	0	-0.032	-0.006	7.829	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	49	VAL	0	0.018	0.013	10.496	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	50	LEU	0	0.003	-0.002	7.580	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.748	0.859	12.048	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	52	ASP	-1	-0.830	-0.891	14.675	0.176	0.176	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.013	0.014	13.903	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	54	ASN	0	-0.015	-0.004	16.919	0.030	0.030	0.000	0.000	0.000	0.000
20	A	55	TRP	0	-0.041	-0.032	12.151	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	56	GLU	-1	-0.921	-0.964	18.717	0.076	0.076	0.000	0.000	0.000	0.000
22	A	57	GLU	-1	-0.857	-0.892	21.521	0.009	0.009	0.000	0.000	0.000	0.000
23	A	58	THR	0	-0.005	-0.016	21.789	0.007	0.007	0.000	0.000	0.000	0.000
24	A	59	PRO	0	0.005	0.008	24.162	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.027	-0.050	27.964	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	61	PHE	0	0.003	0.018	28.093	0.003	0.003	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.050	-0.029	32.606	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	63	GLN	0	0.069	0.040	33.865	0.003	0.003	0.000	0.000	0.000	0.000
29	A	64	GLU	-1	-0.940	-0.985	35.821	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	65	LYS	1	0.865	0.917	39.013	0.010	0.010	0.000	0.000	0.000	0.000
31	A	66	ILE	0	0.012	0.023	34.182	0.001	0.001	0.000	0.000	0.000	0.000
32	A	67	PRO	0	-0.015	-0.003	32.467	0.001	0.001	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.015	0.009	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	69	LYS	1	0.815	0.892	24.861	0.001	0.001	0.000	0.000	0.000	0.000
35	A	70	GLY	0	0.010	0.005	23.718	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	71	ILE	0	-0.037	-0.013	22.442	0.009	0.009	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.907	-0.959	25.920	0.002	0.002	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.976	-0.993	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	74	LYS	1	0.826	0.900	23.631	0.010	0.010	0.000	0.000	0.000	0.000
40	A	75	ILE	0	-0.029	-0.008	22.556	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	76	ALA	0	0.008	0.017	25.305	0.007	0.007	0.000	0.000	0.000	0.000
42	A	77	MET	0	-0.013	0.009	23.313	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	78	ALA	0	0.056	0.016	26.161	0.008	0.008	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.859	-0.898	27.522	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.010	-0.004	27.500	0.003	0.003	0.000	0.000	0.000	0.000
46	A	81	PRO	0	0.002	0.008	26.429	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	82	ILE	0	0.008	0.003	20.351	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	83	ILE	0	0.029	0.027	23.055	0.008	0.008	0.000	0.000	0.000	0.000
49	A	84	ALA	0	-0.033	-0.036	18.728	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	85	ASN	0	-0.111	-0.074	17.953	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.878	-0.930	20.385	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.813	0.923	20.268	0.125	0.125	0.000	0.000	0.000	0.000
53	A	88	ASN	0	0.027	0.013	23.447	0.009	0.009	0.000	0.000	0.000	0.000
54	A	89	GLU	-1	-0.939	-0.963	24.597	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	90	ILE	0	-0.027	-0.022	23.744	0.008	0.008	0.000	0.000	0.000	0.000
56	A	91	MET	0	-0.002	0.008	26.560	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	92	TRP	0	-0.014	-0.030	20.234	0.003	0.003	0.000	0.000	0.000	0.000
58	A	93	TYR	0	0.031	0.000	27.048	0.000	0.000	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.058	-0.063	24.683	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	95	LEU	0	0.007	0.003	29.117	0.001	0.001	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.788	-0.856	28.268	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	97	PRO	0	-0.021	-0.006	30.711	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	98	GLU	-1	-1.004	-1.005	32.045	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.032	0.006	24.411	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.051	-0.029	24.996	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	101	THR	0	0.011	0.006	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.007	-0.020	24.243	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.787	0.892	21.229	0.149	0.149	0.000	0.000	0.000	0.000
69	A	104	LEU	0	0.058	0.040	20.603	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.043	-0.041	15.477	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	106	ILE	0	0.023	0.015	15.320	0.029	0.029	0.000	0.000	0.000	0.000
72	A	107	ILE	0	-0.072	-0.021	9.205	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.033	0.025	11.399	0.090	0.090	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.008	-0.011	5.948	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.875	0.941	9.678	0.098	0.098	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.064	0.017	10.648	0.036	0.036	0.000	0.000	0.000	0.000
77	A	112	GLY	0	-0.039	-0.018	11.518	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.032	0.001	6.670	0.005	0.005	0.000	0.000	0.000	0.000
79	A	114	VAL	0	0.013	-0.002	3.442	-0.252	0.239	0.017	-0.164	-0.345	0.000
80	A	115	THR	0	-0.067	-0.046	2.642	-6.914	-3.492	0.769	-1.870	-2.321	-0.022
81	A	116	PRO	0	-0.010	0.013	3.364	0.794	1.176	0.031	-0.108	-0.304	0.000
82	A	117	THR	0	-0.003	-0.014	6.344	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	118	PRO	0	-0.020	0.005	9.209	0.110	0.110	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.036	0.008	12.698	0.010	0.010	0.000	0.000	0.000	0.000
85	A	120	LEU	0	0.004	0.015	15.679	0.040	0.040	0.000	0.000	0.000	0.000
86	A	121	PHE	0	0.015	0.008	17.017	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	122	GLN	0	0.073	0.029	20.855	0.020	0.020	0.000	0.000	0.000	0.000
88	A	123	GLN	0	-0.013	-0.010	23.695	0.000	0.000	0.000	0.000	0.000	0.000
89	A	124	GLU	-1	-0.909	-0.956	26.239	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	125	SER	0	-0.053	-0.002	20.987	0.002	0.002	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.014	-0.009	21.819	0.005	0.005	0.000	0.000	0.000	0.000
92	A	127	GLU	-1	-1.007	-1.006	17.820	-0.229	-0.229	0.000	0.000	0.000	0.000
93	A	128	PRO	0	-0.029	-0.004	14.176	0.011	0.011	0.000	0.000	0.000	0.000
94	A	129	THR	0	-0.004	-0.022	15.392	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.033	-0.012	7.606	0.024	0.024	0.000	0.000	0.000	0.000
96	A	131	THR	0	0.000	-0.001	14.700	0.020	0.020	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.032	0.041	18.035	0.000	0.000	0.000	0.000	0.000	0.000
98	A	133	SER	0	0.026	0.010	21.727	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.012	0.012	23.980	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	135	THR	0	-0.046	-0.026	25.093	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	136	ILE	0	0.036	0.038	24.814	0.005	0.005	0.000	0.000	0.000	0.000
102	A	137	ASP	-1	-0.799	-0.904	28.033	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	138	SER	0	0.046	0.034	30.322	0.000	0.000	0.000	0.000	0.000	0.000
104	A	139	THR	0	-0.098	-0.064	32.572	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	THR	0	-0.016	-0.015	29.392	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	141	ASN	0	-0.016	0.010	32.069	0.004	0.004	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.911	-0.962	30.431	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	143	LEU	0	-0.025	-0.023	25.542	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.024	0.032	27.677	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.042	-0.025	21.922	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	146	THR	0	0.042	0.038	23.168	0.011	0.011	0.000	0.000	0.000	0.000
112	A	147	MET	0	-0.054	-0.009	19.578	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	148	SER	0	-0.009	-0.023	18.415	0.018	0.018	0.000	0.000	0.000	0.000
114	A	149	LEU	0	0.029	0.025	14.371	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.033	0.024	12.031	0.031	0.031	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.004	-0.002	13.657	0.045	0.045	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.052	0.040	16.323	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	153	GLY	0	-0.032	-0.015	17.318	0.016	0.016	0.000	0.000	0.000	0.000
119	A	154	LEU	0	0.033	0.033	17.302	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	155	TRP	0	-0.036	-0.037	10.544	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	156	VAL	0	0.013	0.021	12.008	0.011	0.011	0.000	0.000	0.000	0.000
122	A	157	LEU	0	0.004	-0.016	13.341	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	158	ASN	0	-0.030	-0.015	11.276	0.085	0.085	0.000	0.000	0.000	0.000
124	A	159	ILE	0	0.033	0.021	14.511	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	160	TYR	0	0.001	-0.010	12.251	0.024	0.024	0.000	0.000	0.000	0.000
126	A	161	VAL	0	0.058	0.026	18.053	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	162	ASN	0	-0.047	-0.021	21.030	0.002	0.002	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.950	-0.973	16.386	-0.298	-0.298	0.000	0.000	0.000	0.000
129	A	164	LYS	1	0.928	0.972	16.585	0.058	0.058	0.000	0.000	0.000	0.000
130	A	165	TYR	0	-0.021	-0.016	15.186	0.001	0.001	0.000	0.000	0.000	0.000
131	A	166	TYR	0	-0.084	-0.089	17.689	0.006	0.006	0.000	0.000	0.000	0.000
132	A	167	ASP	-1	-0.783	-0.898	19.199	0.025	0.025	0.000	0.000	0.000	0.000
133	A	168	GLN	0	-0.089	-0.053	14.428	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	169	PHE	0	0.034	0.031	17.814	0.010	0.010	0.000	0.000	0.000	0.000
135	A	170	VAL	0	0.009	0.016	16.760	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	171	ILE	0	0.009	0.027	18.291	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	172	THR	0	-0.001	-0.056	19.149	0.010	0.010	0.000	0.000	0.000	0.000
138	A	173	ALA	0	-0.051	-0.007	18.543	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	174	GLU	-1	-0.917	-0.981	20.574	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:36:SER)