FMO DATABASE

FMODB ID: 988Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1280180.819537
FMO2-HF: Nuclear repulsion	1225441.110497
FMO2-HF: Total energy	-54739.70904
FMO2-MP2: Total energy	-54900.480127

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.
28.059	33.502	5.773	-4.654	-6.562	0

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 : -0.926 / q_NPA : -0.977

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	-0.046	-0.009	3.827	-12.563	-10.366	0.002	-1.033	-1.166	0.004
4	A	11	HIS	0	0.120	0.064	4.880	-1.178	-1.089	-0.001	-0.010	-0.079	0.000
5	A	12	ILE	0	-0.017	-0.013	6.177	-1.717	-1.717	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.016	-0.001	9.318	-0.431	-0.431	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.004	0.009	13.118	-0.674	-0.674	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.012	-0.018	15.174	-0.341	-0.341	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.800	-0.887	18.913	12.347	12.347	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.847	-0.925	21.129	11.105	11.105	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.031	-0.032	23.614	-0.346	-0.346	0.000	0.000	0.000	0.000
12	A	19	PRO	0	-0.001	-0.013	22.564	0.578	0.578	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.010	-0.003	22.299	0.430	0.430	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.817	-0.886	20.762	12.727	12.727	0.000	0.000	0.000	0.000
15	A	22	VAL	0	0.011	0.006	17.764	0.794	0.794	0.000	0.000	0.000	0.000
16	A	23	MET	0	-0.053	-0.018	17.364	1.107	1.107	0.000	0.000	0.000	0.000
17	A	24	ILE	0	0.018	0.012	17.911	0.620	0.620	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.028	-0.029	13.125	0.406	0.406	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.935	0.965	13.480	-15.332	-15.332	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.834	-0.893	13.469	15.490	15.490	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.039	-0.016	13.990	0.412	0.412	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.012	-0.025	7.028	0.735	0.735	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.925	-0.950	10.031	22.035	22.035	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.074	-0.067	12.067	0.812	0.812	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.061	-0.027	11.729	-0.865	-0.865	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.867	0.934	8.781	-25.725	-25.725	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.024	-0.002	6.057	3.528	3.528	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.015	-0.001	2.368	-3.898	-2.501	2.357	-1.467	-2.287	0.008
29	A	36	ASN	0	-0.056	-0.020	2.379	-0.003	1.232	3.403	-2.070	-2.567	-0.012
30	A	37	PRO	0	0.012	0.003	3.878	-5.846	-5.560	0.011	-0.044	-0.253	0.000
31	A	38	LEU	0	0.002	0.020	6.891	-1.464	-1.464	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.031	-0.016	9.785	-3.056	-3.056	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.044	-0.040	12.884	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.013	0.008	16.216	-0.382	-0.382	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.052	0.016	19.657	0.068	0.068	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.770	-0.885	22.769	11.006	11.006	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.070	0.030	23.490	0.512	0.512	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.067	-0.035	24.638	0.106	0.106	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.028	0.012	22.760	0.244	0.244	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.019	-0.007	20.031	0.645	0.645	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.030	-0.009	20.288	0.704	0.704	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.835	-0.910	22.427	12.282	12.282	0.000	0.000	0.000	0.000
43	A	50	PHE	0	0.011	0.001	13.451	0.271	0.271	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.049	-0.036	16.777	0.662	0.662	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.756	0.862	18.954	-11.838	-11.838	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.862	0.961	17.325	-16.535	-16.535	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.899	-0.956	21.158	11.290	11.290	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.002	-0.011	23.897	0.213	0.213	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.113	-0.068	22.200	0.268	0.268	0.000	0.000	0.000	0.000
50	A	57	HIS	0	0.002	-0.003	19.145	0.934	0.934	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.032	-0.029	20.122	0.450	0.450	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.900	-0.927	18.357	15.316	15.316	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.022	0.003	15.769	1.268	1.268	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.041	-0.016	11.282	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.895	0.921	13.474	-18.685	-18.685	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.047	-0.004	10.569	2.044	2.044	0.000	0.000	0.000	0.000
57	A	64	GLY	0	-0.001	-0.012	9.236	-1.034	-1.034	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.033	-0.020	9.543	-0.527	-0.527	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.007	0.009	11.221	0.335	0.335	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.003	-0.003	11.673	-0.370	-0.370	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.017	0.003	15.653	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.743	-0.869	19.341	11.354	11.354	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.040	-0.037	22.398	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.126	-0.054	25.922	-0.724	-0.724	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.012	0.008	22.821	0.372	0.372	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.032	0.013	26.960	-0.380	-0.380	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.799	0.885	27.180	-10.672	-10.672	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.851	0.926	26.949	-10.712	-10.712	0.000	0.000	0.000	0.000
69	A	76	SER	0	0.023	0.021	27.391	0.343	0.343	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.079	0.027	24.434	0.201	0.201	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.929	0.962	24.861	-9.625	-9.625	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.804	-0.902	27.298	9.929	9.929	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.004	0.016	21.518	0.105	0.105	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.010	0.002	21.789	0.341	0.341	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.029	-0.024	23.919	0.068	0.068	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.763	-0.879	25.429	11.179	11.179	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.023	-0.013	19.069	0.156	0.156	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.789	0.894	18.941	-14.376	-14.376	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.008	0.016	24.549	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.767	-0.862	23.400	12.815	12.815	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.028	0.005	23.837	0.437	0.437	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.855	-0.930	20.385	15.753	15.753	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.010	0.004	18.787	1.083	1.083	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.021	0.009	19.175	0.400	0.400	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.788	0.870	17.910	-14.484	-14.484	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.014	0.013	13.562	0.771	0.771	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.014	0.005	12.541	-1.231	-1.231	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.013	-0.012	14.690	0.462	0.462	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.014	0.002	14.832	-0.464	-0.464	0.000	0.000	0.000	0.000
90	A	97	VAL	0	-0.012	-0.003	17.352	0.023	0.023	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.019	-0.013	17.818	0.071	0.071	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.035	-0.028	21.544	-0.369	-0.369	0.000	0.000	0.000	0.000
93	A	100	THR	0	0.009	-0.021	24.568	0.193	0.193	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.022	0.004	27.333	-0.206	-0.206	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.886	0.922	26.036	-10.374	-10.374	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.002	0.003	27.903	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.774	-0.880	28.407	10.120	10.120	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.735	-0.841	23.373	12.479	12.479	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.793	-0.880	26.521	10.391	10.391	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.000	0.002	29.185	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.017	-0.009	26.672	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.734	0.859	23.343	-11.569	-11.569	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.080	-0.038	27.407	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.058	-0.030	30.268	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.055	0.047	26.930	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.061	-0.024	23.824	-0.142	-0.142	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.035	0.010	22.397	0.355	0.355	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.033	-0.001	24.002	0.107	0.107	0.000	0.000	0.000	0.000
109	A	116	ASN	0	0.012	-0.009	18.454	-0.687	-0.687	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.010	0.005	18.708	0.575	0.575	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.039	0.026	19.786	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.041	-0.024	16.719	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.061	-0.023	20.869	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.787	0.891	20.655	-11.534	-11.534	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.051	0.015	19.829	-0.501	-0.501	0.000	0.000	0.000	0.000
116	A	123	VAL	0	-0.039	-0.024	14.053	0.021	0.021	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.715	-0.829	15.736	15.990	15.990	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.052	0.022	10.285	0.503	0.503	0.000	0.000	0.000	0.000
119	A	126	THR	0	-0.050	-0.046	14.071	0.635	0.635	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.826	0.905	16.469	-13.175	-13.175	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.017	0.013	7.291	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	129	VAL	0	-0.002	-0.004	12.118	0.830	0.830	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.837	-0.912	13.385	14.500	14.500	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.013	-0.015	11.714	-0.168	-0.168	0.000	0.000	0.000	0.000
125	A	132	VAL	0	-0.003	0.003	8.940	0.101	0.101	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.871	0.923	11.854	-15.508	-15.508	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.686	0.849	15.190	-14.753	-14.753	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.010	-0.002	13.124	-1.090	-1.090	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.024	0.010	13.482	1.004	1.004	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.889	-0.938	12.266	19.422	19.422	0.000	0.000	0.000	0.000
131	A	138	PHE	0	-0.087	-0.039	9.010	2.783	2.783	0.000	0.000	0.000	0.000
132	A	139	TRP	0	-0.019	-0.010	7.856	-2.413	-2.413	0.000	0.000	0.000	0.000
133	A	140	PHE	0	0.006	0.004	6.392	3.832	3.832	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.014	0.000	5.957	-1.755	-1.755	0.000	0.000	0.000	0.000
135	A	142	VAL	0	-0.045	-0.011	6.041	2.067	2.067	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.022	0.012	3.765	-1.732	-1.493	0.001	-0.030	-0.210	0.000
137	A	144	THR	0	-0.039	-0.016	7.146	-1.887	-1.887	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.043	0.007	5.325	3.457	3.457	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.014	0.008	8.783	-3.437	-3.437	0.000	0.000	0.000	0.000

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