FMO DATABASE

FMODB ID: JQQN9

Calculation Name: 5TS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TS9

Chain ID: A

ChEMBL ID:

UniProt ID: B2JYH9

Base Structure: X-ray

Registration Date: 2023-09-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536578.780503
FMO2-HF: Nuclear repulsion	1474385.593547
FMO2-HF: Total energy	-62193.186956
FMO2-MP2: Total energy	-62374.297224

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:18:GLY)

Summations of interaction energy for fragment #1(A:18:GLY)

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.
-3.455	-0.379	0.091	-1.262	-1.903	0

Interaction energy analysis for fragmet #1(A:18:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.014

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	20	GLN	0	-0.036	-0.023	3.621	-1.121	0.246	-0.001	-0.621	-0.744	0.002
4	A	21	GLN	0	-0.044	-0.039	3.040	-0.784	0.265	0.086	-0.358	-0.777	-0.001
5	A	22	ASP	-1	-0.846	-0.927	4.048	-3.083	-2.423	0.006	-0.283	-0.382	-0.001
6	A	23	ALA	0	-0.034	-0.013	5.944	0.711	0.711	0.000	0.000	0.000	0.000
7	A	24	PHE	0	0.033	0.003	8.652	0.281	0.281	0.000	0.000	0.000	0.000
8	A	25	VAL	0	-0.001	0.012	8.265	0.176	0.176	0.000	0.000	0.000	0.000
9	A	26	PRO	0	-0.039	-0.018	10.818	0.124	0.124	0.000	0.000	0.000	0.000
10	A	27	LEU	0	0.023	0.022	13.955	0.061	0.061	0.000	0.000	0.000	0.000
11	A	28	VAL	0	0.050	0.024	13.302	0.060	0.060	0.000	0.000	0.000	0.000
12	A	29	ARG	1	0.908	0.955	12.389	0.515	0.515	0.000	0.000	0.000	0.000
13	A	30	SER	0	-0.002	0.001	16.509	0.046	0.046	0.000	0.000	0.000	0.000
14	A	31	MET	0	0.002	0.002	18.651	0.025	0.025	0.000	0.000	0.000	0.000
15	A	32	ALA	0	0.022	0.012	18.414	0.028	0.028	0.000	0.000	0.000	0.000
16	A	33	ASP	-1	-0.906	-0.963	20.131	-0.229	-0.229	0.000	0.000	0.000	0.000
17	A	34	ARG	1	0.901	0.953	22.383	0.164	0.164	0.000	0.000	0.000	0.000
18	A	35	LEU	0	-0.034	0.007	22.299	0.021	0.021	0.000	0.000	0.000	0.000
19	A	36	ASN	0	0.043	0.010	22.130	0.017	0.017	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.058	-0.038	25.998	0.016	0.016	0.000	0.000	0.000	0.000
21	A	38	ALA	0	0.005	0.004	28.612	0.012	0.012	0.000	0.000	0.000	0.000
22	A	39	ASP	-1	-0.775	-0.876	28.465	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	40	GLN	0	0.017	-0.010	31.511	0.012	0.012	0.000	0.000	0.000	0.000
24	A	41	VAL	0	-0.040	-0.016	33.135	0.008	0.008	0.000	0.000	0.000	0.000
25	A	42	ALA	0	0.007	0.006	34.150	0.006	0.006	0.000	0.000	0.000	0.000
26	A	43	LEU	0	-0.012	-0.008	35.127	0.005	0.005	0.000	0.000	0.000	0.000
27	A	44	SER	0	0.009	0.003	37.673	0.005	0.005	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.767	0.909	36.770	0.089	0.089	0.000	0.000	0.000	0.000
29	A	46	TRP	0	-0.028	-0.012	39.929	0.001	0.001	0.000	0.000	0.000	0.000
30	A	47	ASP	-1	-0.793	-0.864	41.643	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	48	THR	0	-0.067	-0.057	42.990	0.003	0.003	0.000	0.000	0.000	0.000
32	A	49	GLY	0	0.005	0.011	44.556	0.002	0.002	0.000	0.000	0.000	0.000
33	A	50	GLN	0	-0.063	-0.022	42.462	0.000	0.000	0.000	0.000	0.000	0.000
34	A	51	PRO	0	0.027	0.020	41.731	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	52	VAL	0	0.011	0.003	35.403	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	53	TYR	0	-0.037	-0.013	37.003	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	54	ASP	-1	-0.816	-0.908	38.542	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	55	GLY	0	0.043	0.022	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	56	GLN	0	0.015	0.019	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	57	ARG	1	0.797	0.870	35.593	0.081	0.081	0.000	0.000	0.000	0.000
41	A	58	GLU	-1	-0.741	-0.874	34.742	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.041	0.026	35.258	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	60	GLN	0	-0.031	-0.014	37.001	0.002	0.002	0.000	0.000	0.000	0.000
44	A	61	VAL	0	-0.032	-0.021	31.687	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	62	ILE	0	0.024	0.015	31.722	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	63	ALA	0	0.020	0.015	33.177	0.000	0.000	0.000	0.000	0.000	0.000
47	A	64	ASN	0	-0.011	-0.003	33.910	0.007	0.007	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.016	0.010	29.232	0.001	0.001	0.000	0.000	0.000	0.000
49	A	66	ALA	0	-0.006	-0.018	30.681	0.000	0.000	0.000	0.000	0.000	0.000
50	A	67	THR	0	-0.071	-0.038	32.620	0.005	0.005	0.000	0.000	0.000	0.000
51	A	68	MET	0	0.014	0.045	29.107	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	69	ALA	0	-0.007	-0.004	28.167	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	70	SER	0	-0.024	-0.011	28.099	0.001	0.001	0.000	0.000	0.000	0.000
54	A	71	GLU	-1	-0.865	-0.936	29.348	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	72	TYR	0	-0.031	-0.027	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	73	GLY	0	-0.033	-0.004	24.496	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	74	LEU	0	-0.026	0.004	22.299	0.000	0.000	0.000	0.000	0.000	0.000
58	A	75	THR	0	0.011	-0.006	25.964	0.005	0.005	0.000	0.000	0.000	0.000
59	A	76	ALA	0	0.074	0.023	28.337	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	77	GLU	-1	-0.867	-0.925	29.182	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	78	ASP	-1	-0.808	-0.862	23.371	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	79	ALA	0	0.036	0.022	25.929	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	80	ILE	0	0.030	0.007	27.457	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.069	-0.030	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	82	ILE	0	0.045	0.029	21.299	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	83	PHE	0	0.014	-0.012	24.927	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	84	SER	0	-0.021	-0.020	27.545	0.005	0.005	0.000	0.000	0.000	0.000
68	A	85	ASP	-1	-0.783	-0.862	24.524	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	86	GLN	0	-0.040	-0.034	22.341	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	87	VAL	0	-0.058	-0.023	26.161	0.002	0.002	0.000	0.000	0.000	0.000
71	A	88	GLU	-1	-0.857	-0.918	28.349	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	89	ALA	0	0.045	0.030	24.830	0.003	0.003	0.000	0.000	0.000	0.000
73	A	90	ASN	0	-0.023	-0.011	26.787	0.010	0.010	0.000	0.000	0.000	0.000
74	A	91	LYS	1	0.772	0.856	28.848	0.107	0.107	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.908	-0.953	26.657	-0.158	-0.158	0.000	0.000	0.000	0.000
76	A	93	VAL	0	0.041	0.013	26.729	0.005	0.005	0.000	0.000	0.000	0.000
77	A	94	GLN	0	0.018	0.006	29.819	0.015	0.015	0.000	0.000	0.000	0.000
78	A	95	TYR	0	-0.002	-0.014	33.339	0.009	0.009	0.000	0.000	0.000	0.000
79	A	96	ALA	0	-0.009	0.004	31.329	0.006	0.006	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.020	-0.003	30.805	0.005	0.005	0.000	0.000	0.000	0.000
81	A	98	LEU	0	0.018	0.013	34.098	0.006	0.006	0.000	0.000	0.000	0.000
82	A	99	ASN	0	-0.020	-0.016	37.012	0.008	0.008	0.000	0.000	0.000	0.000
83	A	100	ASN	0	0.015	0.023	33.181	0.007	0.007	0.000	0.000	0.000	0.000
84	A	101	TRP	0	0.030	0.011	34.239	0.004	0.004	0.000	0.000	0.000	0.000
85	A	102	ARG	1	0.911	0.946	39.497	0.077	0.077	0.000	0.000	0.000	0.000
86	A	103	ARG	1	0.863	0.926	36.241	0.089	0.089	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.065	-0.020	37.173	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	105	GLY	0	-0.017	0.006	41.950	0.003	0.003	0.000	0.000	0.000	0.000
89	A	106	ASP	-1	-0.861	-0.937	42.708	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	107	ALA	0	-0.033	-0.014	38.683	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	108	PRO	0	-0.004	0.009	34.871	0.003	0.003	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.042	0.010	37.985	0.000	0.000	0.000	0.000	0.000	0.000
93	A	110	THR	0	-0.017	-0.006	33.719	0.003	0.003	0.000	0.000	0.000	0.000
94	A	111	PRO	0	0.011	0.020	35.984	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.814	0.864	36.503	0.068	0.068	0.000	0.000	0.000	0.000
96	A	113	GLN	0	-0.001	-0.003	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	SER	0	0.028	0.011	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	115	LEU	0	0.085	0.029	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	116	ALA	0	-0.015	-0.006	36.910	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	117	GLY	0	0.003	-0.004	38.716	0.001	0.001	0.000	0.000	0.000	0.000
101	A	118	VAL	0	-0.019	-0.005	33.268	0.001	0.001	0.000	0.000	0.000	0.000
102	A	119	ILE	0	0.024	0.007	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.968	0.999	32.110	0.061	0.061	0.000	0.000	0.000	0.000
104	A	121	PRO	0	0.027	0.009	32.646	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	122	ILE	0	-0.036	-0.010	27.411	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	123	LEU	0	-0.011	-0.013	28.164	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	124	ASP	-1	-0.881	-0.944	28.813	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	125	LYS	1	0.906	0.945	27.441	0.099	0.099	0.000	0.000	0.000	0.000
109	A	126	LEU	0	0.002	0.001	22.831	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	127	GLN	0	-0.075	-0.056	24.504	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	128	ALA	0	0.071	0.032	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	129	SER	0	-0.022	-0.012	21.679	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	130	ILE	0	0.022	0.020	20.520	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	131	MET	0	-0.027	0.009	20.753	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	132	GLN	0	0.037	0.016	20.340	0.010	0.010	0.000	0.000	0.000	0.000
116	A	133	ASN	0	-0.043	-0.016	16.944	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.031	-0.020	16.908	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	135	GLN	0	-0.027	-0.009	18.541	0.005	0.005	0.000	0.000	0.000	0.000
119	A	136	SER	0	-0.063	-0.055	15.834	0.023	0.023	0.000	0.000	0.000	0.000
120	A	137	VAL	0	-0.006	0.004	11.965	0.008	0.008	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.019	0.008	14.405	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	139	PRO	0	-0.039	-0.026	13.935	0.002	0.002	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.016	0.014	8.858	0.024	0.024	0.000	0.000	0.000	0.000
124	A	141	ARG	1	0.758	0.842	12.773	0.137	0.137	0.000	0.000	0.000	0.000
125	A	142	SER	0	0.013	0.009	15.603	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	143	ILE	0	-0.025	0.004	9.622	0.045	0.045	0.000	0.000	0.000	0.000
127	A	144	ALA	0	-0.001	-0.011	13.452	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	145	ASP	-1	-0.807	-0.914	7.875	-0.376	-0.376	0.000	0.000	0.000	0.000
129	A	146	CYS	0	-0.061	0.010	10.636	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	147	HIS	0	0.049	0.008	11.930	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	148	ALA	0	0.005	0.011	10.127	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.051	0.004	5.827	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.041	0.012	8.808	-0.107	-0.107	0.000	0.000	0.000	0.000
134	A	151	ALA	0	0.027	0.012	12.041	0.002	0.002	0.000	0.000	0.000	0.000
135	A	152	SER	0	-0.034	-0.027	7.429	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	153	ALA	0	-0.003	0.005	9.412	0.002	0.002	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.010	-0.004	10.137	0.089	0.089	0.000	0.000	0.000	0.000
138	A	155	GLY	0	0.004	0.005	12.379	0.061	0.061	0.000	0.000	0.000	0.000
139	A	156	GLN	0	-0.023	-0.023	6.469	0.302	0.302	0.000	0.000	0.000	0.000
140	A	157	VAL	0	-0.013	-0.012	10.992	0.080	0.080	0.000	0.000	0.000	0.000
141	A	158	ALA	0	-0.016	-0.020	14.018	0.064	0.064	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.916	-0.945	13.537	-0.271	-0.271	0.000	0.000	0.000	0.000
143	A	160	GLN	0	-0.049	-0.026	10.641	0.081	0.081	0.000	0.000	0.000	0.000
144	A	161	ALA	0	-0.035	-0.011	15.720	0.035	0.035	0.000	0.000	0.000	0.000
145	A	162	SER	0	-0.045	-0.021	18.578	0.034	0.034	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.048	-0.008	18.544	0.024	0.024	0.000	0.000	0.000	0.000
147	A	164	ASP	-1	-0.762	-0.858	20.901	-0.180	-0.180	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.008	-0.013	22.818	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	166	LEU	0	-0.023	0.007	23.980	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	167	HIS	1	0.779	0.833	22.996	0.166	0.166	0.000	0.000	0.000	0.000
151	A	168	ARG	1	0.874	0.933	16.842	0.282	0.282	0.000	0.000	0.000	0.000
152	A	169	ALA	0	-0.010	0.010	20.544	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	170	ALA	0	0.066	0.027	22.897	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	171	LEU	0	-0.022	-0.010	16.878	0.003	0.003	0.000	0.000	0.000	0.000
155	A	172	ASP	-1	-0.823	-0.920	17.757	-0.345	-0.345	0.000	0.000	0.000	0.000
156	A	173	ARG	1	0.769	0.882	19.733	0.166	0.166	0.000	0.000	0.000	0.000
157	A	174	ALA	0	-0.008	-0.004	20.992	0.011	0.011	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.016	-0.006	16.183	0.006	0.006	0.000	0.000	0.000	0.000
159	A	176	ALA	0	-0.035	-0.004	18.795	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.793	0.880	20.763	0.149	0.149	0.000	0.000	0.000	0.000
161	A	178	ILE	0	0.033	0.021	15.322	0.017	0.017	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.000	-0.001	17.303	0.021	0.021	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.981	0.989	19.042	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLY)