FMO DATABASE

FMODB ID: MV8GZ

Calculation Name: 3P51-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P51

Chain ID: A

ChEMBL ID:

UniProt ID: Q2Y8N9

Base Structure: X-ray

Registration Date: 2023-06-22

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	-1361558.343077
FMO2-HF: Nuclear repulsion	1304586.451634
FMO2-HF: Total energy	-56971.891443
FMO2-MP2: Total energy	-57138.769005

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:PRO)

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

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.
-20.847	-10.871	16.483	-10.825	-15.634	-0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.009

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	VAL	0	-0.038	0.002	3.783	-1.554	1.840	-0.038	-1.864	-1.492	0.005
4	A	5	TYR	0	-0.054	-0.056	6.739	-0.164	-0.164	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.017	-0.005	10.382	0.172	0.172	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.030	0.010	13.434	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.012	0.011	17.095	0.021	0.021	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.006	-0.002	20.614	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.003	-0.004	23.694	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.758	-0.857	26.348	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.006	-0.022	29.749	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.030	0.055	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.051	0.010	26.971	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.830	-0.911	29.065	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.920	0.969	31.453	0.064	0.064	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.017	0.011	25.131	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.016	-0.027	22.995	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.058	-0.038	27.489	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.702	0.833	27.169	0.141	0.141	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.027	0.013	21.721	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.884	0.965	23.960	0.111	0.111	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.023	0.013	25.636	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.049	0.023	18.460	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.044	-0.036	23.203	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.885	-0.903	25.868	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.039	0.004	17.930	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.064	-0.061	24.120	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.018	-0.003	19.561	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.012	0.007	20.962	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.028	0.020	22.719	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.056	-0.045	22.185	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.008	-0.010	16.117	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.010	0.016	18.205	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.822	0.907	21.856	0.230	0.230	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.046	-0.031	23.997	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	CYS	0	0.029	0.024	23.592	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.902	0.963	24.597	0.233	0.233	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.951	0.973	24.827	0.187	0.187	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.005	-0.001	23.778	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.039	0.032	25.365	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.030	-0.021	27.252	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.072	0.039	27.315	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.000	-0.018	28.305	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.060	0.018	26.288	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.005	0.005	25.498	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.066	-0.014	26.369	0.015	0.015	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.025	0.009	21.049	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.010	0.012	21.836	0.022	0.022	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.060	-0.017	22.948	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.877	0.902	18.702	0.406	0.406	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.792	0.883	17.634	0.485	0.485	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.010	0.016	20.195	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.017	-0.006	17.756	0.052	0.052	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.003	-0.005	19.688	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.034	-0.018	22.206	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.922	-0.973	17.843	-0.433	-0.433	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.019	0.020	12.700	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.051	-0.014	16.415	0.085	0.085	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.779	-0.876	15.362	-0.740	-0.740	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.028	-0.041	16.578	0.116	0.116	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.067	-0.020	17.042	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.010	-0.013	13.549	0.038	0.038	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.022	-0.017	17.970	0.042	0.042	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.022	-0.030	19.438	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.004	-0.003	22.021	0.025	0.025	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.797	-0.885	23.861	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.030	-0.016	26.467	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.889	-0.939	21.722	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.831	0.914	23.413	0.084	0.084	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.850	0.907	16.741	0.170	0.170	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.011	0.012	18.597	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.031	-0.021	13.333	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.028	0.015	13.571	0.068	0.068	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.002	-0.003	12.183	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.023	-0.007	10.722	0.090	0.090	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.804	-0.858	11.721	-0.776	-0.776	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.864	-0.912	14.162	-0.617	-0.617	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.042	0.008	13.156	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.022	0.026	14.060	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.019	0.002	12.206	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.058	-0.032	8.420	0.088	0.088	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.067	-0.075	7.416	-0.365	-0.365	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.016	-0.024	9.387	0.057	0.057	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.032	-0.055	10.197	-0.180	-0.180	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.037	-0.009	11.826	0.020	0.020	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.778	-0.854	8.524	-0.845	-0.845	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.067	-0.014	5.111	-0.579	-0.579	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.021	-0.039	6.154	0.446	0.446	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.004	-0.015	6.574	-0.524	-0.524	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.056	0.013	6.450	-0.389	-0.389	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.026	-0.018	7.565	0.549	0.549	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.013	0.015	8.876	-0.223	-0.223	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.049	-0.039	11.484	0.178	0.178	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.047	0.039	13.762	0.026	0.026	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.805	0.877	16.876	0.141	0.141	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.023	0.030	19.390	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.020	-0.014	21.761	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.003	0.008	24.601	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.005	0.004	26.596	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.005	-0.025	28.970	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.055	-0.011	31.880	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.829	-0.901	31.795	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.890	-0.946	33.112	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.043	-0.026	29.154	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.018	-0.032	24.656	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.009	0.013	18.477	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.006	-0.008	18.948	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.806	-0.872	15.819	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.024	-0.010	12.890	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.050	-0.023	10.041	0.089	0.089	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.032	0.021	7.838	0.055	0.055	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.059	-0.038	4.283	0.221	0.392	-0.001	-0.065	-0.106	0.000
113	A	114	TRP	0	0.022	0.014	2.610	-3.244	0.536	3.514	-2.132	-5.162	-0.018
114	A	115	GLU	-1	-0.870	-0.891	1.906	-8.750	-9.627	8.977	-4.619	-3.480	-0.047
115	A	116	SER	0	0.023	-0.025	2.958	-1.185	-0.076	0.282	-0.405	-0.986	-0.003
116	A	117	ALA	0	-0.006	0.016	3.678	0.148	0.618	0.006	-0.172	-0.304	-0.001
117	A	118	SER	0	0.004	0.005	4.902	0.447	0.447	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.012	-0.014	2.301	-4.153	-2.326	2.573	-1.617	-2.784	-0.009
119	A	120	GLU	-1	-0.904	-0.944	3.344	-0.046	-0.385	0.007	0.407	-0.075	0.000
120	A	121	ALA	0	0.033	0.017	4.706	0.101	0.175	-0.001	-0.006	-0.067	0.000
121	A	122	VAL	0	-0.037	-0.027	2.690	-0.424	-0.074	1.165	-0.348	-1.167	0.000
122	A	123	GLU	-1	-0.936	-0.963	5.021	-0.053	-0.036	-0.001	-0.004	-0.011	0.000
123	A	124	TYR	0	0.075	0.034	8.491	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	125	MET	0	0.049	0.024	6.662	0.120	0.120	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.049	-0.025	7.641	0.050	0.050	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.036	-0.011	10.064	0.067	0.067	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.027	0.011	11.799	0.046	0.046	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.014	-0.008	9.026	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.902	0.944	11.810	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.005	0.011	15.649	0.030	0.030	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.026	-0.010	15.088	0.020	0.020	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.020	-0.013	15.614	0.023	0.023	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.010	0.006	19.120	0.024	0.024	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.783	-0.857	21.407	-0.170	-0.170	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.023	-0.006	21.835	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.012	-0.022	23.309	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.049	-0.017	25.102	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.816	-0.860	26.992	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.059	-0.036	27.181	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.082	0.019	29.354	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.053	-0.055	31.244	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.864	-0.927	33.388	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.017	0.017	32.934	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.749	0.890	33.525	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.830	0.908	36.195	0.044	0.044	0.000	0.000	0.000	0.000

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