FMO DATABASE

FMODB ID: QVGQY

Calculation Name: 3A57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A57

Chain ID: A

ChEMBL ID:

UniProt ID: P19250

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1540462.958347
FMO2-HF: Nuclear repulsion	1478505.550651
FMO2-HF: Total energy	-61957.407696
FMO2-MP2: Total energy	-62136.65494

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:12:GLY)

Summations of interaction energy for fragment #1(A:12: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.
-0.969	1.874	0.094	-1.361	-1.576	-0.003

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.002

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	14	ASP	-1	-0.756	-0.828	3.813	-1.556	-0.029	-0.017	-0.776	-0.734	0.000
4	A	15	GLU	-1	-0.982	-1.012	6.535	0.156	0.156	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.008	0.017	10.263	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.013	0.001	13.176	0.030	0.030	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.017	0.007	16.553	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	19	VAL	0	0.008	-0.019	19.823	0.020	0.020	0.000	0.000	0.000	0.000
9	A	20	VAL	0	0.002	0.021	23.037	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.944	0.957	26.533	0.046	0.046	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.783	-0.871	29.143	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.038	-0.059	32.612	0.005	0.005	0.000	0.000	0.000	0.000
13	A	24	THR	0	-0.021	-0.018	34.886	0.003	0.003	0.000	0.000	0.000	0.000
14	A	25	PHE	0	-0.016	0.003	35.840	0.003	0.003	0.000	0.000	0.000	0.000
15	A	26	ASN	0	-0.047	-0.017	38.197	0.000	0.000	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.033	-0.003	40.024	0.001	0.001	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.036	-0.044	42.632	0.001	0.001	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.079	-0.031	44.072	0.000	0.000	0.000	0.000	0.000	0.000
19	A	30	PRO	0	0.002	0.009	40.314	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.021	-0.009	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	32	ASN	0	-0.025	-0.014	38.298	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.002	0.004	31.953	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.920	-0.945	32.824	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	35	VAL	0	-0.097	-0.063	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	36	SER	0	-0.029	-0.034	29.318	0.002	0.002	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.779	-0.862	25.781	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	38	PHE	0	-0.045	-0.025	21.597	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	TRP	0	-0.038	-0.008	17.350	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	THR	0	0.039	0.003	14.168	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	41	ASN	0	0.011	0.017	11.490	0.021	0.021	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.792	0.907	9.295	0.823	0.823	0.000	0.000	0.000	0.000
32	A	43	ASN	0	-0.004	0.007	11.395	0.069	0.069	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.019	0.004	14.256	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.893	0.951	12.361	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	46	ARG	1	0.972	0.982	17.691	0.031	0.031	0.000	0.000	0.000	0.000
36	A	47	LYS	1	0.958	0.983	20.726	0.034	0.034	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.029	0.038	22.859	0.012	0.012	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.054	-0.028	25.426	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.979	0.995	29.165	0.044	0.044	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.826	-0.904	30.850	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.042	-0.029	29.931	0.005	0.005	0.000	0.000	0.000	0.000
42	A	53	TYR	0	0.056	0.040	32.373	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.038	0.028	33.071	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.041	-0.039	26.565	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	56	SER	0	-0.045	-0.012	26.974	0.008	0.008	0.000	0.000	0.000	0.000
46	A	57	VAL	0	-0.035	-0.028	21.046	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.031	-0.007	18.808	0.011	0.011	0.000	0.000	0.000	0.000
48	A	59	THR	0	0.032	0.021	15.442	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.031	-0.006	14.129	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	61	SER	0	0.009	-0.005	10.257	0.057	0.057	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.011	-0.008	8.490	0.157	0.157	0.000	0.000	0.000	0.000
52	A	63	THR	0	0.018	0.012	4.868	-0.154	-0.119	-0.001	-0.026	-0.008	0.000
53	A	64	LYS	1	0.870	0.950	3.149	2.681	3.252	0.044	-0.206	-0.408	0.000
54	A	65	TRP	0	-0.017	-0.009	5.561	0.081	0.081	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.024	-0.001	8.220	0.137	0.137	0.000	0.000	0.000	0.000
56	A	67	THR	0	0.004	-0.003	10.023	0.033	0.033	0.000	0.000	0.000	0.000
57	A	68	SER	0	0.005	-0.018	13.688	0.025	0.025	0.000	0.000	0.000	0.000
58	A	69	TYR	0	-0.022	-0.023	16.208	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	70	MET	0	-0.019	-0.014	19.751	0.014	0.014	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.015	-0.021	22.862	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	72	VAL	0	-0.016	-0.021	26.433	0.008	0.008	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.007	-0.004	29.086	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	ILE	0	0.023	0.002	31.446	0.004	0.004	0.000	0.000	0.000	0.000
64	A	75	ASN	0	0.013	-0.005	34.978	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.905	-0.940	37.520	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	77	LYS	1	0.864	0.941	35.131	0.062	0.062	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.805	-0.882	30.367	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	79	TYR	0	-0.066	-0.065	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.010	-0.006	23.145	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	MET	0	-0.055	0.002	21.351	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.008	-0.027	19.068	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.031	0.014	14.405	0.007	0.007	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.012	-0.010	11.777	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.030	-0.020	7.481	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.017	-0.024	7.462	-0.252	-0.252	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.023	-0.003	3.152	-1.370	-0.660	0.068	-0.353	-0.426	-0.003
77	A	88	LYS	1	0.977	0.992	9.187	0.411	0.411	0.000	0.000	0.000	0.000
78	A	89	HIS	0	-0.008	-0.014	12.645	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	GLY	0	-0.010	-0.002	10.557	0.038	0.038	0.000	0.000	0.000	0.000
80	A	91	HIS	0	-0.017	-0.008	8.794	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.016	-0.011	5.400	-0.217	-0.217	0.000	0.000	0.000	0.000
82	A	93	ALA	0	0.038	0.024	7.440	0.176	0.176	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.002	-0.004	9.415	-0.199	-0.199	0.000	0.000	0.000	0.000
84	A	95	PHE	0	0.007	0.024	11.543	0.068	0.068	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.012	-0.016	15.044	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.971	0.996	17.795	0.197	0.197	0.000	0.000	0.000	0.000
87	A	98	SER	0	0.004	-0.015	21.383	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.874	-0.937	24.200	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	100	GLN	0	-0.019	0.002	27.691	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.011	-0.001	26.186	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.003	0.026	27.820	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.017	-0.006	21.550	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	104	GLN	0	0.027	0.009	23.986	0.009	0.009	0.000	0.000	0.000	0.000
94	A	105	HIS	1	0.796	0.879	21.735	0.122	0.122	0.000	0.000	0.000	0.000
95	A	106	SER	0	0.002	-0.008	20.125	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	TYR	0	0.043	0.009	11.589	0.014	0.014	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.845	-0.916	17.326	-0.267	-0.267	0.000	0.000	0.000	0.000
98	A	109	SER	0	-0.045	-0.001	19.694	0.008	0.008	0.000	0.000	0.000	0.000
99	A	110	VAL	0	0.040	0.016	16.925	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.003	-0.014	15.770	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	SER	0	-0.061	-0.031	17.394	0.012	0.012	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.030	-0.008	20.801	0.013	0.013	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.043	-0.027	16.542	0.012	0.012	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.015	0.008	19.028	0.014	0.014	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.966	-1.010	15.092	-0.447	-0.447	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.868	-0.932	16.993	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.952	-0.976	14.398	-0.356	-0.356	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.895	-0.934	16.552	-0.203	-0.203	0.000	0.000	0.000	0.000
109	A	120	SER	0	-0.083	-0.045	17.860	0.012	0.012	0.000	0.000	0.000	0.000
110	A	121	ILE	0	-0.078	0.007	14.046	0.018	0.018	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.036	0.005	16.664	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.070	-0.058	18.947	0.012	0.012	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.914	0.940	22.232	0.077	0.077	0.000	0.000	0.000	0.000
114	A	125	MET	0	-0.004	0.017	25.123	0.006	0.006	0.000	0.000	0.000	0.000
115	A	126	TYR	0	-0.012	-0.020	26.794	0.009	0.009	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.029	-0.019	26.948	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.765	-0.860	30.804	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.973	-0.983	34.426	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	130	THR	0	0.003	0.017	37.554	0.002	0.002	0.000	0.000	0.000	0.000
120	A	131	PRO	0	-0.082	-0.056	40.478	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.915	-0.971	41.357	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.027	-0.025	34.980	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	PHE	0	-0.075	-0.025	35.277	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	135	VAL	0	0.038	0.015	29.794	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	ASN	0	-0.078	-0.041	28.552	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.059	0.023	22.613	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.920	-0.942	22.099	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.012	0.009	17.924	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	TYR	0	0.005	-0.014	17.531	0.007	0.007	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.869	-0.928	11.778	-0.304	-0.304	0.000	0.000	0.000	0.000
131	A	142	SER	0	-0.042	-0.032	13.840	0.044	0.044	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.008	0.007	13.590	0.012	0.012	0.000	0.000	0.000	0.000
133	A	144	SER	0	-0.034	-0.039	8.009	0.042	0.042	0.000	0.000	0.000	0.000
134	A	145	GLY	0	-0.013	0.016	8.660	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	146	ASN	0	0.020	0.007	9.441	0.020	0.020	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.027	-0.017	13.128	0.019	0.019	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.005	0.010	16.404	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.007	-0.010	19.506	0.011	0.011	0.000	0.000	0.000	0.000
139	A	150	MET	0	0.018	0.020	23.013	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	CYS	0	-0.155	-0.056	26.072	0.011	0.011	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.062	0.030	29.239	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	SER	0	0.023	0.024	32.603	0.005	0.005	0.000	0.000	0.000	0.000
143	A	154	ASN	0	0.097	0.046	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.893	0.920	39.496	0.037	0.037	0.000	0.000	0.000	0.000
145	A	156	GLU	-1	-0.888	-0.933	42.215	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	157	SER	0	0.098	0.038	36.848	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.029	0.009	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	PHE	0	-0.001	-0.036	35.921	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.895	-0.947	34.376	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.864	0.927	30.737	0.047	0.047	0.000	0.000	0.000	0.000
151	A	163	HIS	0	-0.022	0.005	30.317	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	164	GLN	0	-0.007	0.004	24.744	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	GLN	0	-0.030	-0.013	23.738	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)