FMO DATABASE

FMODB ID: 22Y3R

Calculation Name: 2A2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A2L

Chain ID: A

ChEMBL ID:

UniProt ID: Q48422

Base Structure: X-ray

Registration Date: 2023-06-20

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1205133.425422
FMO2-HF: Nuclear repulsion	1150417.245831
FMO2-HF: Total energy	-54716.179591
FMO2-MP2: Total energy	-54872.649302

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
0.257	2.298	0.098	-0.947	-1.191	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.014

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	4	MET	0	-0.019	-0.003	3.227	-1.152	0.850	0.099	-0.947	-1.153	-0.002
4	A	5	ASN	0	0.036	0.008	5.392	0.622	0.661	-0.001	0.000	-0.038	0.000
5	A	6	LYS	1	0.975	0.988	7.895	0.621	0.621	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.010	-0.006	11.031	0.115	0.115	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.011	-0.007	11.692	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.020	-0.005	13.832	0.036	0.036	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.030	-0.014	16.616	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.006	0.004	19.544	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.013	-0.001	23.078	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.002	0.015	26.162	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.030	0.003	29.732	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.062	0.020	32.342	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.018	0.017	35.433	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.050	0.016	33.919	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.031	0.009	35.667	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.013	-0.031	37.150	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.033	0.002	39.193	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.034	-0.018	35.016	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.009	0.007	40.276	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.040	0.030	42.758	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.020	-0.009	42.586	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.026	0.012	42.010	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.875	-0.931	44.961	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.851	0.933	47.769	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.840	0.892	46.755	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.009	-0.005	48.254	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.023	0.004	49.920	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.831	-0.886	51.566	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.100	-0.049	49.272	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.096	-0.037	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.003	0.005	50.381	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.024	0.017	51.796	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.036	-0.048	46.462	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.043	-0.033	43.746	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.049	0.027	38.605	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.034	-0.012	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.011	0.008	33.913	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.042	-0.009	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.739	-0.894	28.940	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.983	0.987	19.874	0.151	0.151	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.096	-0.047	25.337	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.032	-0.010	26.399	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.065	-0.046	28.105	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.014	0.005	31.731	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.054	0.004	31.872	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.025	-0.020	35.688	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.030	-0.024	39.052	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.030	-0.021	41.831	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.868	0.938	45.012	0.037	0.037	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.065	0.084	47.527	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.886	-0.952	51.010	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.924	-0.965	54.284	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.030	0.005	50.249	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.010	-0.008	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.079	0.024	50.117	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.015	-0.014	48.995	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.016	0.000	46.573	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.027	-0.004	44.785	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.851	-0.922	41.697	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.035	0.015	41.049	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.026	-0.004	40.678	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.002	0.002	36.563	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.004	-0.006	36.641	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.801	0.932	35.991	0.041	0.041	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.028	0.031	34.894	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.035	-0.028	30.158	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.013	-0.017	31.256	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.006	0.009	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.081	-0.020	27.954	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.020	0.000	27.075	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.016	-0.035	26.332	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.829	0.933	22.722	0.154	0.154	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.010	0.010	27.359	0.012	0.012	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.021	-0.003	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.041	-0.049	34.307	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.003	-0.003	36.078	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.916	-0.945	32.878	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.005	0.004	32.829	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.007	-0.024	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.006	-0.006	37.987	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.025	0.015	35.014	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.001	-0.001	36.567	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.024	-0.012	38.887	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.050	0.002	41.672	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.038	-0.014	43.085	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.047	-0.005	38.828	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.012	-0.002	34.137	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.013	0.000	31.297	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.031	0.000	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.044	0.014	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.016	0.007	32.046	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.038	0.015	35.775	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.009	-0.005	38.283	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.044	-0.007	33.599	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.018	-0.028	30.928	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.014	-0.004	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.041	-0.015	37.693	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.889	0.952	33.303	0.104	0.104	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.015	-0.005	32.169	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.036	-0.007	35.892	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.016	0.001	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.030	0.030	39.201	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.087	0.054	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.047	0.011	39.739	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.003	0.026	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.014	-0.006	34.312	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.007	0.023	28.926	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.019	0.009	29.989	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.033	-0.022	25.789	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.022	0.005	25.952	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.030	-0.019	22.567	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.931	-0.962	21.360	0.076	0.076	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.047	0.020	20.149	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.001	0.012	22.569	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.019	-0.009	24.352	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.043	0.005	26.115	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.049	-0.012	29.002	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.007	0.004	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.024	0.000	35.808	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.027	0.009	38.664	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.008	-0.017	42.373	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.018	0.007	45.171	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.016	0.029	48.102	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.080	-0.069	49.414	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.016	0.015	43.937	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.831	-0.918	44.812	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.029	0.018	45.737	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.777	-0.906	43.408	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.008	-0.016	39.922	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.007	0.007	41.255	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.004	-0.014	43.429	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.015	0.015	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.045	-0.047	36.253	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.032	0.007	39.095	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.038	0.017	38.508	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.030	-0.017	33.589	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.843	-0.925	36.099	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.079	-0.020	38.496	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.019	-0.022	29.850	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.063	-0.029	33.623	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.008	0.005	34.617	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.055	-0.021	35.578	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.018	-0.996	32.629	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)