FMO DATABASE

FMODB ID: K97R3

Calculation Name: 3EXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RSA1

Base Structure: X-ray

Registration Date: 2023-06-21

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1216654.420477
FMO2-HF: Nuclear repulsion	1162100.822038
FMO2-HF: Total energy	-54553.598439
FMO2-MP2: Total energy	-54715.550188

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:15:GLY)

Summations of interaction energy for fragment #1(A:15: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.
-2.875	-0.305	2.384	-1.909	-3.047	-0.016

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.019

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	17	PHE	0	0.005	-0.004	3.783	-0.120	0.959	-0.016	-0.473	-0.591	0.001
4	A	18	LEU	0	-0.011	-0.024	6.722	0.174	0.174	0.000	0.000	0.000	0.000
5	A	19	GLU	-1	-0.823	-0.929	10.220	-0.448	-0.448	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.863	-0.925	6.596	-0.895	-0.895	0.000	0.000	0.000	0.000
7	A	21	LEU	0	-0.045	-0.004	8.041	0.053	0.053	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.001	-0.009	10.814	0.090	0.090	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.043	-0.024	14.213	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	24	GLY	0	-0.024	-0.014	16.709	0.029	0.029	0.000	0.000	0.000	0.000
11	A	25	ASP	-1	-0.857	-0.919	11.302	-0.359	-0.359	0.000	0.000	0.000	0.000
12	A	26	ARG	1	0.919	0.950	13.051	0.144	0.144	0.000	0.000	0.000	0.000
13	A	27	PHE	0	-0.021	-0.010	6.879	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.808	-0.920	10.791	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	29	SER	0	-0.030	-0.001	11.090	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.023	-0.015	12.678	0.050	0.050	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.946	0.973	14.602	0.084	0.084	0.000	0.000	0.000	0.000
18	A	32	HIS	0	-0.030	-0.011	18.268	0.001	0.001	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.925	0.986	20.485	0.036	0.036	0.000	0.000	0.000	0.000
20	A	34	VAL	0	-0.020	0.001	24.277	0.000	0.000	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.867	-0.933	26.441	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	36	ALA	0	0.040	0.000	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	37	ALA	0	0.009	0.001	32.072	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	38	ALA	0	0.012	0.009	27.203	0.000	0.000	0.000	0.000	0.000	0.000
25	A	39	ILE	0	-0.012	0.001	29.215	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.873	0.935	30.628	0.033	0.033	0.000	0.000	0.000	0.000
27	A	41	ALA	0	-0.027	0.005	30.138	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	PHE	0	0.036	0.014	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.001	-0.001	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	44	GLY	0	-0.017	-0.014	32.276	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	GLU	-1	-0.989	-0.980	29.357	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	46	PHE	0	-0.059	-0.040	27.029	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.842	-0.880	31.140	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	48	PRO	0	0.024	0.013	33.077	0.002	0.002	0.000	0.000	0.000	0.000
35	A	49	GLN	0	-0.036	-0.017	35.178	0.006	0.006	0.000	0.000	0.000	0.000
36	A	50	PRO	0	0.061	0.010	37.737	0.000	0.000	0.000	0.000	0.000	0.000
37	A	51	PHE	0	0.006	-0.002	36.260	0.002	0.002	0.000	0.000	0.000	0.000
38	A	52	HIS	0	-0.057	-0.031	33.491	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.031	-0.028	34.889	0.000	0.000	0.000	0.000	0.000	0.000
40	A	54	ASP	-1	-0.849	-0.930	37.549	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	55	GLU	-1	-0.859	-0.927	39.598	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.874	-0.921	40.681	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	57	ALA	0	0.022	-0.011	42.464	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	ALA	0	-0.018	0.002	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	59	ARG	1	0.852	0.972	40.901	0.026	0.026	0.000	0.000	0.000	0.000
46	A	60	HIS	0	-0.068	-0.027	43.064	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	SER	0	-0.036	-0.042	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.023	-0.008	39.740	0.001	0.001	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.012	-0.003	33.625	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.016	0.026	38.139	0.000	0.000	0.000	0.000	0.000	0.000
51	A	65	GLY	0	-0.022	-0.021	38.772	0.001	0.001	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.023	-0.024	34.145	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.002	0.012	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.003	0.005	28.513	0.002	0.002	0.000	0.000	0.000	0.000
55	A	69	SER	0	-0.025	-0.044	29.247	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	70	GLY	0	0.064	0.019	27.763	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	71	TRP	0	0.030	-0.003	25.008	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	72	HIS	0	0.012	0.020	24.565	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	73	THR	0	0.006	0.004	23.328	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.006	0.014	21.485	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.007	-0.003	19.775	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	76	ILE	0	-0.013	-0.008	18.832	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.004	0.003	17.132	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	78	MET	0	0.007	0.010	13.149	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.986	0.996	13.907	0.076	0.076	0.000	0.000	0.000	0.000
66	A	80	LEU	0	-0.015	0.009	13.461	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.007	0.015	11.605	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	82	VAL	0	-0.024	-0.009	9.584	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	83	THR	0	-0.094	-0.064	8.612	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	84	SER	0	-0.026	-0.019	8.446	0.037	0.037	0.000	0.000	0.000	0.000
71	A	85	GLY	0	-0.001	-0.005	8.364	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	86	LEU	0	0.001	-0.006	7.945	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	87	PRO	0	0.019	0.014	3.161	-0.343	0.009	0.026	-0.102	-0.276	-0.001
74	A	88	LEU	0	-0.008	0.002	2.897	-3.529	-1.949	0.496	-1.236	-0.840	-0.011
75	A	89	ALA	0	0.007	0.003	2.540	0.799	0.739	1.747	-0.514	-1.173	-0.005
76	A	90	GLN	0	-0.063	-0.038	3.157	0.765	0.384	0.131	0.416	-0.167	0.000
77	A	91	GLY	0	0.010	0.025	6.056	0.141	0.141	0.000	0.000	0.000	0.000
78	A	92	ILE	0	-0.009	-0.006	8.031	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	93	ILE	0	0.020	0.008	10.532	0.085	0.085	0.000	0.000	0.000	0.000
80	A	94	GLY	0	0.013	0.002	13.715	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	95	ALA	0	-0.035	-0.011	16.566	0.025	0.025	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.012	-0.012	19.636	0.025	0.025	0.000	0.000	0.000	0.000
83	A	97	THR	0	-0.068	-0.055	20.062	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.931	-0.946	21.885	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	99	LEU	0	-0.012	-0.007	22.439	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	100	SER	0	0.048	0.031	25.117	0.013	0.013	0.000	0.000	0.000	0.000
87	A	101	TRP	0	-0.006	-0.019	25.170	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	102	PRO	0	-0.067	-0.021	27.125	0.008	0.008	0.000	0.000	0.000	0.000
89	A	103	ASN	0	-0.012	0.002	29.022	0.013	0.013	0.000	0.000	0.000	0.000
90	A	104	PRO	0	0.002	-0.008	29.249	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	105	THR	0	0.052	0.028	26.278	0.000	0.000	0.000	0.000	0.000	0.000
92	A	106	ARG	1	0.827	0.915	28.903	0.055	0.055	0.000	0.000	0.000	0.000
93	A	107	PRO	0	-0.013	-0.013	29.534	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	108	GLY	0	-0.021	-0.010	29.855	0.003	0.003	0.000	0.000	0.000	0.000
95	A	109	ASP	-1	-0.868	-0.941	26.574	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.937	-0.998	22.930	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	111	LEU	0	-0.016	-0.013	21.155	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	HIS	0	-0.081	-0.039	16.918	0.011	0.011	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.028	-0.026	14.774	0.002	0.002	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.814	-0.890	14.775	-0.163	-0.163	0.000	0.000	0.000	0.000
101	A	115	THR	0	-0.058	-0.037	12.323	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	THR	0	0.025	0.016	13.743	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.028	0.002	12.121	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.001	-0.011	15.120	0.040	0.040	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.003	-0.012	17.809	0.030	0.030	0.000	0.000	0.000	0.000
106	A	120	ILE	0	0.051	0.041	14.480	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.066	-0.034	17.416	0.036	0.036	0.000	0.000	0.000	0.000
108	A	122	PRO	0	0.027	0.007	18.263	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	123	SER	0	-0.001	0.013	19.127	0.032	0.032	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.940	0.949	21.057	0.151	0.151	0.000	0.000	0.000	0.000
111	A	125	SER	0	0.017	0.010	24.375	0.005	0.005	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.800	0.882	18.747	0.176	0.176	0.000	0.000	0.000	0.000
113	A	127	PRO	0	0.059	0.018	19.423	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.822	-0.878	15.926	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.968	0.988	14.448	0.184	0.184	0.000	0.000	0.000	0.000
116	A	130	ALA	0	-0.001	-0.001	14.599	0.056	0.056	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.022	0.004	15.029	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	132	VAL	0	0.019	0.000	12.267	0.034	0.034	0.000	0.000	0.000	0.000
119	A	133	THR	0	-0.040	-0.020	15.266	0.009	0.009	0.000	0.000	0.000	0.000
120	A	134	CYS	0	-0.024	-0.010	13.277	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	135	GLN	0	0.001	-0.003	15.849	0.031	0.031	0.000	0.000	0.000	0.000
122	A	136	SER	0	-0.006	-0.013	14.771	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.727	-0.823	17.323	-0.145	-0.145	0.000	0.000	0.000	0.000
124	A	138	THR	0	-0.038	-0.037	18.992	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	139	LEU	0	0.009	0.008	20.519	0.015	0.015	0.000	0.000	0.000	0.000
126	A	140	ASN	0	0.038	0.021	22.233	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	GLN	0	0.039	0.013	24.754	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	142	ARG	1	0.882	0.940	26.042	0.057	0.057	0.000	0.000	0.000	0.000
129	A	143	GLY	0	-0.008	0.011	25.121	0.003	0.003	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.916	-0.946	26.198	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	145	VAL	0	0.022	0.008	23.610	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	146	VAL	0	0.002	-0.003	24.053	0.005	0.005	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.022	-0.014	20.782	0.015	0.015	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.831	0.909	21.913	0.140	0.140	0.000	0.000	0.000	0.000
135	A	149	SER	0	-0.010	0.002	18.953	0.013	0.013	0.000	0.000	0.000	0.000
136	A	150	THR	0	-0.017	0.003	19.261	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	151	ALA	0	0.016	0.011	16.614	0.018	0.018	0.000	0.000	0.000	0.000
138	A	152	LYS	1	0.915	0.961	17.529	0.194	0.194	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.023	0.009	11.352	0.020	0.020	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.054	-0.021	14.054	0.011	0.011	0.000	0.000	0.000	0.000
141	A	155	VAL	0	0.027	0.016	8.810	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	156	PHE	0	0.014	-0.001	10.545	0.109	0.109	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.890	0.942	9.789	0.104	0.104	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.831	0.928	6.095	0.654	0.654	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.010	-0.011	9.320	0.085	0.085	0.000	0.000	0.000	0.000
146	A	160	LEU	0	0.001	0.012	11.932	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)