FMO DATABASE

FMODB ID: MN96Z

Calculation Name: 3PU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J4M4

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1454090.281594
FMO2-HF: Nuclear repulsion	1394423.605012
FMO2-HF: Total energy	-59666.676581
FMO2-MP2: Total energy	-59840.022757

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
41.917	41.403	20.96	-10.794	-9.651	0.082

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.945

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	18	GLN	0	-0.018	0.002	3.899	-2.075	-0.910	-0.007	-0.471	-0.687	0.002
4	A	19	ILE	0	0.007	-0.001	6.663	-1.474	-1.474	0.000	0.000	0.000	0.000
5	A	20	GLY	0	-0.011	-0.002	9.630	-0.377	-0.377	0.000	0.000	0.000	0.000
6	A	21	PRO	0	-0.042	-0.029	12.994	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	22	GLY	0	0.003	0.010	16.473	-0.371	-0.371	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.023	-0.027	17.980	-0.735	-0.735	0.000	0.000	0.000	0.000
9	A	24	ALA	0	0.022	0.002	20.493	0.440	0.440	0.000	0.000	0.000	0.000
10	A	25	THR	0	0.012	0.002	23.006	0.052	0.052	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.777	0.884	18.397	-14.505	-14.505	0.000	0.000	0.000	0.000
12	A	27	LEU	0	0.002	0.009	14.518	0.290	0.290	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.806	-0.901	13.915	15.777	15.777	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.020	0.004	8.729	1.235	1.235	0.000	0.000	0.000	0.000
15	A	30	ARG	1	0.804	0.894	8.056	-24.774	-24.774	0.000	0.000	0.000	0.000
16	A	31	ARG	1	0.731	0.801	2.943	-46.910	-45.675	0.497	-0.557	-1.175	-0.003
17	A	32	HIS	0	-0.003	0.008	4.793	-3.922	-3.754	-0.001	-0.015	-0.151	0.000
18	A	33	PHE	0	0.041	0.009	5.568	3.918	3.918	0.000	0.000	0.000	0.000
19	A	34	ALA	0	0.024	0.025	8.292	-2.062	-2.062	0.000	0.000	0.000	0.000
20	A	35	ALA	0	0.001	0.001	10.660	-1.019	-1.019	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.015	-0.022	13.801	0.235	0.235	0.000	0.000	0.000	0.000
22	A	37	PRO	0	0.045	0.021	15.570	0.421	0.421	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.831	-0.922	16.593	13.762	13.762	0.000	0.000	0.000	0.000
24	A	39	GLN	0	0.018	0.018	16.362	0.175	0.175	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.034	0.025	10.838	0.019	0.019	0.000	0.000	0.000	0.000
26	A	41	TRP	0	0.040	0.007	14.729	0.114	0.114	0.000	0.000	0.000	0.000
27	A	42	ALA	0	-0.024	-0.001	17.626	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.013	-0.005	14.750	-0.368	-0.368	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.005	0.004	12.529	0.164	0.164	0.000	0.000	0.000	0.000
30	A	45	THR	0	-0.051	-0.036	16.360	-0.701	-0.701	0.000	0.000	0.000	0.000
31	A	46	SER	0	0.013	0.011	20.228	-0.783	-0.783	0.000	0.000	0.000	0.000
32	A	47	PRO	0	0.020	-0.009	21.264	0.562	0.562	0.000	0.000	0.000	0.000
33	A	48	ALA	0	-0.042	-0.013	23.418	0.074	0.074	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.030	-0.018	18.231	0.119	0.119	0.000	0.000	0.000	0.000
35	A	50	LEU	0	0.026	0.021	16.784	0.786	0.786	0.000	0.000	0.000	0.000
36	A	51	PRO	0	0.026	-0.010	17.311	0.891	0.891	0.000	0.000	0.000	0.000
37	A	52	ALA	0	-0.054	-0.017	17.763	0.247	0.247	0.000	0.000	0.000	0.000
38	A	53	TRP	0	-0.023	-0.037	11.337	1.304	1.304	0.000	0.000	0.000	0.000
39	A	54	LEU	0	0.017	0.030	13.044	1.559	1.559	0.000	0.000	0.000	0.000
40	A	55	PHE	0	-0.057	-0.018	14.066	-1.479	-1.479	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.089	0.058	13.571	1.649	1.649	0.000	0.000	0.000	0.000
42	A	57	ARG	1	0.931	0.942	13.745	-22.235	-22.235	0.000	0.000	0.000	0.000
43	A	58	GLY	0	-0.051	-0.026	15.599	-0.687	-0.687	0.000	0.000	0.000	0.000
44	A	59	TRP	0	-0.025	-0.014	18.391	-1.197	-1.197	0.000	0.000	0.000	0.000
45	A	60	PRO	0	0.042	0.025	18.913	0.671	0.671	0.000	0.000	0.000	0.000
46	A	61	MET	0	0.012	0.014	18.687	-0.740	-0.740	0.000	0.000	0.000	0.000
47	A	62	THR	0	-0.051	-0.034	21.444	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.845	-0.895	24.938	10.135	10.135	0.000	0.000	0.000	0.000
49	A	64	CYS	0	-0.031	0.000	22.188	0.589	0.589	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.017	0.005	25.063	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	66	PHE	0	0.064	0.016	20.100	0.170	0.170	0.000	0.000	0.000	0.000
52	A	67	GLU	-1	-0.840	-0.899	24.980	9.793	9.793	0.000	0.000	0.000	0.000
53	A	68	PRO	0	0.013	0.019	23.055	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	69	HIS	0	-0.044	-0.044	25.025	-0.199	-0.199	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.951	0.969	28.159	-9.336	-9.336	0.000	0.000	0.000	0.000
56	A	71	GLY	0	-0.008	0.004	29.958	-0.291	-0.291	0.000	0.000	0.000	0.000
57	A	72	GLY	0	-0.011	0.013	28.836	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.057	-0.044	28.415	0.162	0.162	0.000	0.000	0.000	0.000
59	A	74	ILE	0	0.002	0.007	22.208	0.191	0.191	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.818	0.887	25.765	-11.018	-11.018	0.000	0.000	0.000	0.000
61	A	76	GLN	0	0.030	0.006	19.649	0.346	0.346	0.000	0.000	0.000	0.000
62	A	77	VAL	0	0.003	0.006	24.052	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	78	TRP	0	-0.014	-0.013	17.938	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	79	THR	0	-0.040	-0.035	22.754	-0.662	-0.662	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.045	0.035	23.221	0.563	0.563	0.000	0.000	0.000	0.000
66	A	81	PRO	0	-0.027	-0.036	22.888	-0.561	-0.561	0.000	0.000	0.000	0.000
67	A	82	GLU	-1	-0.991	-1.001	26.068	10.645	10.645	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.012	0.009	28.447	-0.395	-0.395	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.919	0.976	24.703	-12.382	-12.382	0.000	0.000	0.000	0.000
70	A	85	THR	0	0.006	-0.009	26.306	0.413	0.413	0.000	0.000	0.000	0.000
71	A	86	ARG	1	0.814	0.900	17.405	-16.697	-16.697	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.011	-0.002	23.827	0.145	0.145	0.000	0.000	0.000	0.000
73	A	88	LEU	0	0.012	0.036	20.333	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	89	THR	0	-0.032	-0.039	24.575	-0.325	-0.325	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.062	0.043	25.813	0.148	0.148	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.850	0.921	26.845	-9.796	-9.796	0.000	0.000	0.000	0.000
77	A	92	VAL	0	0.037	0.024	24.276	0.242	0.242	0.000	0.000	0.000	0.000
78	A	93	ILE	0	-0.019	-0.005	26.033	-0.555	-0.555	0.000	0.000	0.000	0.000
79	A	94	LEU	0	-0.098	-0.067	24.136	-0.540	-0.540	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.042	0.022	23.924	0.472	0.472	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.887	-0.921	23.294	11.119	11.119	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.026	0.044	22.267	0.449	0.449	0.000	0.000	0.000	0.000
83	A	98	PRO	0	-0.030	-0.023	18.877	-0.491	-0.491	0.000	0.000	0.000	0.000
84	A	99	HIS	1	0.930	0.956	18.691	-11.494	-11.494	0.000	0.000	0.000	0.000
85	A	100	ARG	1	0.866	0.920	18.777	-11.554	-11.554	0.000	0.000	0.000	0.000
86	A	101	LEU	0	0.003	0.003	19.386	-0.665	-0.665	0.000	0.000	0.000	0.000
87	A	102	ILE	0	0.002	0.005	20.067	0.406	0.406	0.000	0.000	0.000	0.000
88	A	103	HIS	0	-0.028	-0.018	19.457	-0.302	-0.302	0.000	0.000	0.000	0.000
89	A	104	SER	0	-0.013	-0.005	23.034	0.339	0.339	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.840	-0.913	19.380	15.643	15.643	0.000	0.000	0.000	0.000
91	A	106	LEU	0	0.014	0.011	23.713	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	107	TYR	0	-0.032	-0.042	18.924	0.194	0.194	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.939	-0.966	25.099	10.491	10.491	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.870	-0.931	20.750	14.373	14.373	0.000	0.000	0.000	0.000
95	A	110	ASP	-1	-0.872	-0.927	23.986	11.574	11.574	0.000	0.000	0.000	0.000
96	A	111	TRP	0	-0.014	-0.013	20.306	0.577	0.577	0.000	0.000	0.000	0.000
97	A	112	THR	0	-0.080	-0.040	24.458	-0.509	-0.509	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.027	-0.019	23.836	0.436	0.436	0.000	0.000	0.000	0.000
99	A	114	GLY	0	-0.033	-0.030	25.152	-0.463	-0.463	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.917	-0.938	25.358	10.855	10.855	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.075	-0.034	21.620	0.176	0.176	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.028	-0.019	23.093	-0.335	-0.335	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.058	0.036	17.348	0.515	0.515	0.000	0.000	0.000	0.000
104	A	119	THR	0	-0.046	-0.028	18.164	-0.916	-0.916	0.000	0.000	0.000	0.000
105	A	120	LEU	0	0.033	0.021	13.872	0.968	0.968	0.000	0.000	0.000	0.000
106	A	121	GLN	0	-0.022	-0.037	15.062	-1.581	-1.581	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.024	0.011	13.880	0.994	0.994	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.026	-0.020	13.201	-1.350	-1.350	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.004	-0.004	13.690	1.037	1.037	0.000	0.000	0.000	0.000
110	A	125	VAL	0	-0.024	-0.003	10.176	-0.424	-0.424	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.942	-0.974	12.895	16.637	16.637	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.013	0.008	10.631	1.287	1.287	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.027	-0.021	11.677	0.240	0.240	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.046	-0.035	11.129	-1.919	-1.919	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.874	-0.917	8.312	24.626	24.626	0.000	0.000	0.000	0.000
116	A	131	LEU	0	0.002	-0.002	9.251	-2.248	-2.248	0.000	0.000	0.000	0.000
117	A	132	ALA	0	0.017	0.009	9.736	1.624	1.624	0.000	0.000	0.000	0.000
118	A	133	MET	0	0.000	-0.005	11.598	-0.369	-0.369	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.026	-0.014	13.413	0.417	0.417	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.028	0.018	15.757	-0.333	-0.333	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.854	-0.907	18.271	13.591	13.591	0.000	0.000	0.000	0.000
122	A	137	TYR	0	0.046	-0.006	17.394	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.013	0.006	23.425	-0.286	-0.286	0.000	0.000	0.000	0.000
124	A	139	THR	0	-0.053	-0.055	26.138	-0.258	-0.258	0.000	0.000	0.000	0.000
125	A	140	PRO	0	-0.006	-0.012	24.641	0.419	0.419	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.786	-0.872	23.789	11.144	11.144	0.000	0.000	0.000	0.000
127	A	142	ALA	0	-0.017	0.007	24.264	0.354	0.354	0.000	0.000	0.000	0.000
128	A	143	ARG	1	0.849	0.922	19.002	-14.183	-14.183	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.899	-0.946	19.459	14.139	14.139	0.000	0.000	0.000	0.000
130	A	145	ALA	0	-0.014	-0.002	20.060	0.560	0.560	0.000	0.000	0.000	0.000
131	A	146	VAL	0	0.004	0.010	16.604	0.604	0.604	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.031	-0.018	15.568	1.140	1.140	0.000	0.000	0.000	0.000
133	A	148	ALA	0	-0.060	-0.019	15.573	0.951	0.951	0.000	0.000	0.000	0.000
134	A	149	SER	0	-0.006	0.000	16.647	-0.240	-0.240	0.000	0.000	0.000	0.000
135	A	150	ALA	0	-0.047	-0.029	13.180	1.003	1.003	0.000	0.000	0.000	0.000
136	A	151	MET	0	0.073	0.042	12.066	2.371	2.371	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.056	0.016	8.706	1.088	1.088	0.000	0.000	0.000	0.000
138	A	153	THR	0	-0.047	-0.025	7.703	3.676	3.676	0.000	0.000	0.000	0.000
139	A	154	GLU	-1	-0.856	-0.924	8.519	22.571	22.571	0.000	0.000	0.000	0.000
140	A	155	MET	0	0.000	0.018	8.836	-0.319	-0.319	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.751	-0.862	2.796	59.187	61.178	1.197	-1.260	-1.928	-0.011
142	A	157	GLU	-1	-0.920	-0.956	5.925	29.970	29.970	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.037	0.026	8.365	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	159	TYR	0	-0.012	-0.037	5.901	-2.070	-2.070	0.000	0.000	0.000	0.000
145	A	160	ARG	1	0.896	0.935	1.652	-107.470	-112.543	19.274	-8.491	-5.710	0.094
146	A	161	HIS	0	-0.050	-0.015	6.735	-1.889	-1.889	0.000	0.000	0.000	0.000
147	A	162	LEU	0	-0.017	-0.002	9.401	-2.017	-2.017	0.000	0.000	0.000	0.000
148	A	163	ASP	-1	-0.794	-0.870	5.909	40.168	40.168	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.027	-0.011	9.348	-2.312	-2.312	0.000	0.000	0.000	0.000
150	A	165	MET	0	-0.019	-0.001	12.266	-2.137	-2.137	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.040	-0.033	10.525	-1.619	-1.619	0.000	0.000	0.000	0.000
152	A	167	ALA	0	-0.019	-0.006	12.757	-1.135	-1.135	0.000	0.000	0.000	0.000
153	A	168	ALA	0	-0.033	0.000	14.563	-1.136	-1.136	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.116	-0.049	16.999	-1.628	-1.628	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)