FMO DATABASE

FMODB ID: 8536Y

Calculation Name: 2A67-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A67

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZG7

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1784112.599731
FMO2-HF: Nuclear repulsion	1717870.216546
FMO2-HF: Total energy	-66242.383184
FMO2-MP2: Total energy	-66436.98848

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-3.101	0.419	0.023	-1.685	-1.858	-0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.008

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	2	LYS	1	0.964	0.992	3.174	-4.105	-1.202	-0.006	-1.469	-1.428	-0.001
4	A	3	ASN	0	-0.042	-0.029	5.055	-0.947	-0.895	-0.001	-0.003	-0.047	0.000
5	A	4	ARG	1	0.885	0.929	3.160	1.468	2.033	0.030	-0.213	-0.383	0.000
6	A	5	ALA	0	0.029	0.029	7.785	0.218	0.218	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.048	-0.021	11.015	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.007	0.004	12.542	0.047	0.047	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.035	-0.032	15.701	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.014	-0.026	18.332	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.693	-0.852	21.391	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.028	0.000	19.349	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.031	-0.024	24.873	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.877	0.932	28.488	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.023	-0.025	31.510	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.037	0.012	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.872	-0.940	30.248	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.050	-0.008	33.118	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.040	0.035	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.095	-0.040	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.020	0.019	35.794	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.065	-0.036	33.453	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.018	0.025	27.430	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.029	0.006	26.865	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.876	0.941	25.916	0.042	0.042	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.110	0.070	25.149	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.013	-0.012	24.981	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.049	0.010	23.333	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.012	0.012	20.243	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.012	0.002	20.135	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.900	-0.944	20.888	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.827	0.915	14.468	0.055	0.055	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.042	0.008	16.049	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.099	0.043	16.274	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.004	0.012	14.936	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.787	0.876	7.222	0.239	0.239	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.077	0.038	12.400	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.022	-0.008	14.138	0.042	0.042	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.002	-0.008	8.179	0.050	0.050	0.000	0.000	0.000	0.000
40	A	39	TYR	0	0.003	-0.036	8.377	0.056	0.056	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.769	0.852	11.070	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.051	-0.015	11.238	0.027	0.027	0.000	0.000	0.000	0.000
43	A	42	HIS	0	-0.108	-0.051	6.664	0.387	0.387	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.043	-0.015	9.818	0.053	0.053	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.019	-0.006	8.747	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.025	0.005	10.732	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.007	0.003	12.778	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.018	-0.010	15.361	0.016	0.016	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.012	0.000	17.959	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.005	-0.016	20.426	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.053	-0.029	22.926	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.002	0.010	26.604	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.829	-0.906	29.141	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.877	-0.946	32.789	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.028	-0.022	35.946	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.939	-0.970	38.012	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.017	0.006	31.252	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.011	0.010	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.041	0.027	30.970	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.022	-0.008	33.603	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.033	-0.034	34.934	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.855	-0.946	34.764	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.061	-0.036	34.274	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	TRP	0	0.052	0.036	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.036	0.016	30.276	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.031	0.017	24.037	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.022	-0.015	25.597	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.869	-0.958	26.758	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.809	0.931	24.969	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.026	0.001	20.615	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.882	-0.925	20.260	0.056	0.056	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.041	-0.012	20.469	0.006	0.006	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.014	-0.030	20.449	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	PRO	0	-0.017	-0.025	22.933	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.026	-0.014	19.198	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.739	-0.815	18.795	0.076	0.076	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.015	0.009	16.383	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	PHE	0	0.015	-0.002	20.601	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.027	-0.004	21.041	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.825	0.905	24.056	0.022	0.022	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.768	0.881	24.876	0.068	0.068	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.056	0.032	28.111	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.043	0.040	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.045	0.006	27.633	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	ASN	0	0.032	-0.015	24.089	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.041	0.016	21.509	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.012	0.011	17.449	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	TYR	0	-0.073	-0.026	23.507	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.033	-0.019	27.294	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.006	0.004	24.051	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	ASN	0	0.062	0.018	24.235	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.006	0.010	17.941	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.074	0.036	19.333	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.886	-0.939	19.395	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.005	0.021	18.006	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.051	-0.032	14.233	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.013	-0.009	15.428	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.909	-0.955	17.072	0.008	0.008	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.124	-0.064	14.452	0.049	0.049	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.035	0.002	12.400	0.018	0.018	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.044	-0.022	10.267	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.008	-0.003	8.897	0.063	0.063	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.050	-0.035	6.026	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.042	0.024	8.559	0.059	0.059	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.739	-0.811	8.580	-0.475	-0.475	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.006	0.007	10.841	0.072	0.072	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.014	-0.011	14.563	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.036	0.010	17.076	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.053	-0.003	20.840	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	109	GLN	0	0.051	0.016	24.364	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.011	-0.040	23.110	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.769	-0.870	24.115	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.008	0.021	26.803	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.019	0.018	24.767	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.002	0.035	19.520	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.731	-0.810	21.001	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.037	-0.046	22.360	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.010	-0.012	18.953	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.001	0.010	17.036	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.799	0.878	18.531	0.113	0.113	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.050	-0.013	21.023	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.041	0.010	15.874	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.007	-0.003	15.960	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.019	-0.010	17.176	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.071	-0.036	18.599	0.014	0.014	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.014	0.012	16.378	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.022	-0.017	12.827	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.030	-0.015	8.157	0.057	0.057	0.000	0.000	0.000	0.000
129	A	128	CYS	0	0.000	0.012	10.247	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.031	-0.029	5.849	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	130	MET	0	0.042	0.034	10.281	0.061	0.061	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.010	0.009	11.289	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.012	0.019	12.832	0.026	0.026	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.931	0.952	16.009	0.095	0.095	0.000	0.000	0.000	0.000
135	A	134	THR	0	0.003	-0.019	15.385	0.010	0.010	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.023	0.028	18.356	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.029	-0.035	21.081	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	THR	0	0.004	-0.053	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.034	0.029	28.119	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.853	-0.923	31.959	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.059	0.022	33.773	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.020	-0.003	35.997	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	HIS	0	-0.042	-0.024	37.338	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.052	-0.026	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.006	0.009	33.043	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.067	0.012	29.241	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.042	-0.021	28.039	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	147	GLN	0	0.028	0.011	28.001	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.021	0.030	27.481	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	ILE	0	-0.016	-0.005	22.904	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.036	-0.014	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	HIS	0	-0.043	-0.025	24.772	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	152	HIS	0	-0.037	-0.054	23.406	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.873	-0.943	19.929	-0.147	-0.147	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.029	-0.010	20.018	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.057	-0.012	22.022	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	156	TRP	0	0.004	-0.029	17.927	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.021	0.019	16.603	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	158	GLY	0	-0.035	-0.002	15.860	0.021	0.021	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.840	0.919	16.990	0.149	0.149	0.000	0.000	0.000	0.000
161	A	160	PHE	0	-0.008	-0.013	17.416	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.004	0.009	13.165	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.036	-0.010	9.866	0.038	0.038	0.000	0.000	0.000	0.000
164	A	163	PHE	0	-0.008	-0.012	10.970	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.053	-0.031	6.679	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.008	-0.002	9.431	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)