FMO DATABASE

FMODB ID: 3JJLL

Calculation Name: 5TE9-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5TE9

Chain ID: A

ChEMBL ID:
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UniProt ID: B2JH95

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	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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1278944.132217
FMO2-HF: Nuclear repulsion	1224205.447388
FMO2-HF: Total energy	-54738.684829
FMO2-MP2: Total energy	-54899.537195

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:8:ASP)

Summations of interaction energy for fragment #1(A:8:ASP)

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.
28.099	33.782	6.796	-4.932	-7.548	0.021

Interaction energy analysis for fragmet #1(A:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.970

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	10	ILE	0	-0.048	-0.012	3.739	-10.046	-8.143	-0.006	-0.787	-1.111	0.004
4	A	11	HIS	0	0.098	0.051	4.785	-0.543	-0.474	-0.001	-0.010	-0.058	0.000
5	A	12	ILE	0	0.005	0.003	6.737	-1.905	-1.905	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.006	0.005	9.433	-0.363	-0.363	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.007	-0.006	13.220	-0.424	-0.424	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.019	-0.022	15.453	-0.365	-0.365	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.783	-0.916	19.059	12.523	12.523	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.920	-0.961	21.131	11.283	11.283	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.022	0.009	24.002	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.007	-0.004	22.680	0.597	0.597	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.009	-0.008	22.317	0.409	0.409	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.837	-0.933	21.421	12.716	12.716	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.022	-0.018	17.451	0.789	0.789	0.000	0.000	0.000	0.000
16	A	23	MET	0	-0.059	-0.024	17.459	1.061	1.061	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.002	0.008	18.037	0.601	0.601	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.031	-0.021	13.315	0.459	0.459	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.941	0.965	13.437	-15.617	-15.617	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.844	-0.923	13.418	15.762	15.762	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.042	0.001	14.238	0.468	0.468	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.001	-0.034	8.329	0.877	0.877	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.921	-0.944	9.833	23.440	23.440	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.062	-0.040	12.103	0.477	0.477	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.091	-0.046	11.744	-0.766	-0.766	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.882	0.952	8.612	-24.433	-24.433	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.007	0.002	5.737	2.913	2.913	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.017	0.002	2.347	-7.008	-4.962	4.489	-2.711	-3.823	0.024
29	A	36	ASN	0	-0.080	-0.030	2.276	1.072	2.077	2.309	-1.370	-1.945	-0.007
30	A	37	PRO	0	0.024	0.011	3.806	-5.969	-5.711	0.005	-0.014	-0.249	0.000
31	A	38	LEU	0	0.010	0.014	6.738	-1.214	-1.214	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.058	-0.033	9.798	-2.518	-2.518	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.005	-0.009	12.936	-0.271	-0.271	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.020	-0.002	16.402	-0.323	-0.323	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.044	0.016	19.728	0.013	0.013	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.766	-0.879	22.812	11.022	11.022	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.076	0.027	23.670	0.463	0.463	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.061	-0.037	24.553	0.192	0.192	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.053	0.029	22.415	0.162	0.162	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.019	-0.004	20.275	0.610	0.610	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.056	-0.033	20.480	0.629	0.629	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.901	-0.945	22.801	12.089	12.089	0.000	0.000	0.000	0.000
43	A	50	PHE	0	-0.005	-0.007	13.649	0.336	0.336	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.043	-0.032	16.783	0.552	0.552	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.851	0.927	19.113	-11.579	-11.579	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.872	0.964	16.784	-17.131	-17.131	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.887	-0.943	21.042	11.322	11.322	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.016	-0.001	23.873	0.129	0.129	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.016	-0.027	21.911	0.413	0.413	0.000	0.000	0.000	0.000
50	A	57	HIS	0	-0.018	-0.005	19.138	1.075	1.075	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.042	-0.007	20.054	0.603	0.603	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.910	-0.948	17.840	15.912	15.912	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.037	-0.004	15.741	1.223	1.223	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.040	-0.020	11.287	-0.265	-0.265	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.945	0.957	13.119	-19.592	-19.592	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.023	0.007	10.606	2.037	2.037	0.000	0.000	0.000	0.000
57	A	64	GLY	0	-0.010	-0.015	8.940	-0.816	-0.816	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.020	-0.018	9.571	-0.703	-0.703	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.018	0.006	11.113	0.333	0.333	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.008	-0.005	12.209	-0.504	-0.504	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.002	0.002	15.842	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.742	-0.839	19.522	11.455	11.455	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.030	-0.048	22.512	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.088	-0.051	25.909	-0.413	-0.413	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.028	0.032	23.116	0.257	0.257	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.078	0.028	27.217	-0.414	-0.414	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.785	0.888	27.404	-10.647	-10.647	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.919	0.952	27.379	-10.945	-10.945	0.000	0.000	0.000	0.000
69	A	76	SER	0	0.009	0.022	27.549	0.369	0.369	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.082	0.044	24.905	0.309	0.309	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.907	0.940	25.270	-9.646	-9.646	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.862	-0.932	27.457	9.758	9.758	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.045	0.034	21.656	0.144	0.144	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.002	-0.006	21.702	0.297	0.297	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.036	-0.033	24.017	0.115	0.115	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.846	-0.936	25.570	10.806	10.806	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.031	-0.013	19.017	0.180	0.180	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.870	0.929	19.992	-13.782	-13.782	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.012	0.015	24.500	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.848	-0.925	23.137	12.559	12.559	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.026	0.010	23.495	0.415	0.415	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.947	-0.971	20.164	14.248	14.248	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.016	-0.020	18.741	0.932	0.932	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.033	0.007	19.034	0.345	0.345	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.828	0.900	17.684	-14.257	-14.257	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.046	-0.003	13.385	0.724	0.724	0.000	0.000	0.000	0.000
87	A	94	PRO	0	-0.007	0.002	12.396	-1.084	-1.084	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.013	0.002	14.546	0.476	0.476	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.009	0.000	15.032	-0.454	-0.454	0.000	0.000	0.000	0.000
90	A	97	VAL	0	-0.019	-0.015	17.478	0.028	0.028	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.016	-0.015	18.230	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.013	-0.018	21.664	-0.348	-0.348	0.000	0.000	0.000	0.000
93	A	100	THR	0	-0.006	-0.020	24.537	0.197	0.197	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.040	0.018	27.103	-0.188	-0.188	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.922	0.949	26.335	-10.239	-10.239	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.001	-0.006	27.897	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.809	-0.902	27.941	10.225	10.225	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.796	-0.889	23.571	12.313	12.313	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.842	-0.898	27.046	10.100	10.100	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.009	0.006	29.610	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.016	-0.013	26.455	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.753	0.864	22.865	-11.620	-11.620	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.092	-0.060	27.227	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.034	-0.023	30.098	-0.245	-0.245	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.019	0.032	26.582	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.051	-0.019	23.735	-0.215	-0.215	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.021	0.002	21.839	0.326	0.326	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.069	0.024	23.606	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	116	ASN	0	0.004	-0.025	18.502	-0.629	-0.629	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.028	0.008	18.460	0.672	0.672	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.036	0.033	19.522	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.043	-0.019	16.862	0.036	0.036	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.046	-0.018	20.640	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.841	0.954	20.919	-11.467	-11.467	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.010	-0.008	20.655	-0.540	-0.540	0.000	0.000	0.000	0.000
116	A	123	VAL	0	-0.004	-0.011	14.457	0.013	0.013	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.770	-0.891	16.264	15.881	15.881	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.048	0.010	10.205	0.365	0.365	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.012	0.011	14.331	0.688	0.688	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.852	0.934	16.389	-13.118	-13.118	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.028	0.011	7.611	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	129	VAL	0	0.016	0.009	12.292	0.902	0.902	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.876	-0.933	13.320	14.855	14.855	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.030	-0.016	12.362	-0.385	-0.385	0.000	0.000	0.000	0.000
125	A	132	VAL	0	-0.001	-0.001	8.984	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.836	0.906	11.771	-15.474	-15.474	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.777	0.902	14.935	-14.683	-14.683	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.013	0.013	12.612	-1.122	-1.122	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.015	0.000	13.468	0.895	0.895	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.905	-0.946	12.358	19.319	19.319	0.000	0.000	0.000	0.000
131	A	138	PHE	0	-0.094	-0.038	9.036	2.619	2.619	0.000	0.000	0.000	0.000
132	A	139	TRP	0	0.022	0.007	7.981	-2.329	-2.329	0.000	0.000	0.000	0.000
133	A	140	PHE	0	0.003	0.001	6.610	3.579	3.579	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.011	0.001	5.691	-2.075	-2.075	0.000	0.000	0.000	0.000
135	A	142	VAL	0	-0.041	-0.013	5.721	2.638	2.638	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.030	0.020	3.894	-2.820	-2.539	0.001	-0.039	-0.243	0.000
137	A	144	THR	0	-0.051	-0.021	6.991	-1.842	-1.842	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.058	0.006	4.951	3.286	3.407	-0.001	-0.001	-0.119	0.000
139	A	146	PRO	0	-0.030	0.004	8.883	-3.648	-3.648	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASP)