FMO DATABASE

FMODB ID: N957Q

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	OptHSide
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	-1785037.652972
FMO2-HF: Nuclear repulsion	1718794.407189
FMO2-HF: Total energy	-66243.245783
FMO2-MP2: Total energy	-66437.763806

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.
-2.301	0.991	0.016	-1.54	-1.767	-0.002

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 : 0.028 / q_NPA : 0.004

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	0.967	0.992	3.030	-3.046	-0.314	-0.002	-1.355	-1.375	-0.002
4	A	3	ASN	0	-0.037	-0.023	4.871	-0.980	-0.929	-0.001	-0.004	-0.045	0.000
5	A	4	ARG	1	0.872	0.913	3.260	1.512	2.021	0.019	-0.181	-0.347	0.000
6	A	5	ALA	0	0.034	0.024	7.806	0.214	0.214	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.050	-0.015	11.039	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.011	0.005	12.666	0.045	0.045	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.030	-0.029	15.827	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.013	-0.022	18.455	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.683	-0.834	21.521	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.010	0.003	19.413	0.005	0.005	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.030	-0.025	24.986	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.807	0.881	28.602	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.021	-0.024	31.616	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.043	0.006	28.469	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.830	-0.895	30.656	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.053	0.000	33.226	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.024	0.017	36.753	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.087	-0.040	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.004	0.012	35.727	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.083	-0.049	33.564	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.012	0.015	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.022	-0.001	26.903	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.880	0.948	26.220	0.031	0.031	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.114	0.069	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.006	0.001	25.058	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.047	0.015	23.469	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.008	0.008	20.463	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.021	0.010	20.211	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.858	-0.915	20.956	0.015	0.015	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.840	0.918	14.871	0.021	0.021	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.053	0.013	16.107	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.074	0.026	16.346	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.026	0.007	15.193	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.802	0.875	7.371	0.199	0.199	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.064	0.031	12.468	0.019	0.019	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.026	-0.008	14.213	0.036	0.036	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.001	-0.007	8.302	0.050	0.050	0.000	0.000	0.000	0.000
40	A	39	TYR	0	0.013	-0.012	8.314	0.048	0.048	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.772	0.842	11.140	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.040	-0.009	11.273	0.043	0.043	0.000	0.000	0.000	0.000
43	A	42	HIS	0	-0.110	-0.064	6.488	0.428	0.428	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.054	-0.022	9.830	0.012	0.012	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.020	-0.004	8.792	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.030	0.008	10.824	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.016	0.000	12.778	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.010	-0.008	15.361	0.017	0.017	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.006	0.005	17.959	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.002	-0.013	20.466	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.059	-0.035	23.044	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.026	-0.021	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.812	-0.872	29.276	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.871	-0.931	32.897	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.066	-0.056	36.074	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.874	-0.919	37.877	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.044	-0.007	31.203	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.031	0.014	35.089	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.030	0.016	31.286	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.014	-0.005	33.680	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.025	-0.015	34.978	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.841	-0.947	34.879	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.049	-0.024	34.383	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	TRP	0	0.044	0.032	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.035	0.028	30.395	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.020	0.006	23.970	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.016	-0.011	25.700	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.795	-0.907	26.848	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.739	0.877	24.326	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.014	0.013	20.901	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.898	-0.935	20.344	0.055	0.055	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.040	-0.015	20.553	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.010	-0.022	20.729	0.011	0.011	0.000	0.000	0.000	0.000
74	A	73	PRO	0	-0.003	-0.018	22.933	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.028	-0.017	19.454	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.741	-0.803	18.671	0.041	0.041	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.014	0.007	16.516	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	PHE	0	0.008	-0.004	20.601	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.025	-0.004	21.064	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.812	0.878	24.079	0.037	0.037	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.754	0.871	24.958	0.076	0.076	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.059	0.028	28.134	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.031	0.030	29.454	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.042	0.007	27.820	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	ASN	0	0.039	-0.001	24.072	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.041	0.018	21.514	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.011	0.005	17.472	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	TYR	0	-0.098	-0.040	23.528	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.017	-0.008	27.315	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.010	0.004	24.091	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	ASN	0	0.056	0.022	23.967	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.007	0.006	17.890	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.054	0.028	19.374	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.880	-0.935	19.413	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.008	0.025	18.100	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.032	-0.027	14.199	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.031	-0.028	15.395	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.938	-0.954	16.958	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.106	-0.064	14.271	0.034	0.034	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.034	-0.003	12.373	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.045	-0.022	10.363	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.006	-0.007	8.866	0.073	0.073	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.048	-0.037	5.917	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.044	0.027	8.579	0.039	0.039	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.760	-0.821	8.393	-0.463	-0.463	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.005	0.007	10.976	0.065	0.065	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.012	-0.010	14.695	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.038	0.013	17.194	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.063	-0.008	20.958	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	GLN	0	0.049	0.011	24.484	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.017	-0.049	22.976	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.753	-0.866	24.238	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.001	0.013	26.925	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.005	-0.001	25.030	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.003	0.029	19.651	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.736	-0.805	21.137	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.041	-0.036	22.496	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.020	-0.002	18.969	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.002	0.006	17.061	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.806	0.868	18.549	0.113	0.113	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.051	-0.016	21.039	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.028	0.012	15.844	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.005	-0.005	15.743	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.030	-0.012	17.192	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.058	-0.032	18.735	0.014	0.014	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.014	0.013	16.390	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.004	-0.005	12.984	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.030	-0.008	8.190	0.066	0.066	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.009	0.005	10.265	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.025	-0.021	6.025	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	130	MET	0	0.040	0.035	10.405	0.051	0.051	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.014	0.010	11.282	0.014	0.014	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.007	0.012	12.910	0.019	0.019	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.925	0.948	16.074	0.081	0.081	0.000	0.000	0.000	0.000
135	A	134	THR	0	0.002	-0.014	15.558	0.008	0.008	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.013	0.015	18.446	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.033	-0.039	21.185	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	THR	0	0.010	-0.039	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.036	0.030	28.226	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.847	-0.925	32.064	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.033	0.002	33.324	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.013	0.001	36.107	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	HIS	0	-0.049	-0.018	37.452	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.037	-0.019	32.001	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.005	-0.009	33.297	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.043	0.004	29.421	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.035	-0.022	28.122	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	147	GLN	0	0.046	0.040	28.083	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.022	0.032	27.593	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	ILE	0	-0.014	-0.006	23.036	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.044	-0.018	24.026	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	HIS	0	-0.044	-0.027	24.857	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	152	HIS	0	-0.034	-0.036	23.613	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.849	-0.922	19.950	-0.135	-0.135	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.031	-0.011	20.109	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.054	-0.015	22.108	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	156	TRP	0	0.002	-0.024	18.122	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.031	0.024	16.690	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	158	GLY	0	-0.033	-0.002	15.942	0.020	0.020	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.829	0.908	17.070	0.140	0.140	0.000	0.000	0.000	0.000
161	A	160	PHE	0	-0.016	-0.019	17.478	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.003	0.006	13.446	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.035	-0.011	10.021	0.041	0.041	0.000	0.000	0.000	0.000
164	A	163	PHE	0	-0.002	-0.008	11.064	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.049	-0.028	6.855	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.008	-0.001	9.450	0.061	0.061	0.000	0.000	0.000	0.000

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