FMO DATABASE

FMODB ID: 17ZGZ

Calculation Name: 2P1Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NM11

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	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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1500450.065314
FMO2-HF: Nuclear repulsion	1440602.32555
FMO2-HF: Total energy	-59847.739764
FMO2-MP2: Total energy	-60024.899806

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:1:MET)

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

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.
-34.231	-30.08	12.992	-6.124	-11.022	-0.015

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.012

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	3	LYS	1	1.015	0.997	2.266	-7.800	-8.326	7.628	-2.733	-4.370	0.018
4	A	4	LYS	1	0.979	0.993	2.777	-5.512	-4.730	0.637	0.196	-1.615	0.002
5	A	5	ALA	0	0.006	0.006	4.421	-1.084	-0.889	0.001	-0.039	-0.157	0.000
6	A	6	GLU	-1	-0.889	-0.943	6.733	2.228	2.228	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.003	7.177	-0.493	-0.493	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.000	0.011	8.590	-0.289	-0.289	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.981	-0.997	10.594	0.686	0.686	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.036	0.018	11.124	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.032	-0.029	11.867	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.902	0.958	14.159	-0.450	-0.450	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.966	-0.970	16.384	0.396	0.396	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.098	-0.054	15.541	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.090	-0.033	16.870	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.018	0.003	18.427	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	32	TYR	0	-0.044	-0.033	24.372	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	33	VAL	0	0.068	0.030	17.984	0.014	0.014	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.850	-0.926	20.226	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	35	LEU	0	0.127	0.051	14.511	0.020	0.020	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.895	0.977	17.471	0.104	0.104	0.000	0.000	0.000	0.000
22	A	37	ARG	1	0.897	0.951	19.849	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.022	0.010	14.088	0.029	0.029	0.000	0.000	0.000	0.000
24	A	39	THR	0	-0.011	-0.032	14.785	0.004	0.004	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.008	0.002	16.018	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	41	HIS	0	0.034	0.038	15.994	0.029	0.029	0.000	0.000	0.000	0.000
27	A	42	ALA	0	-0.002	-0.003	15.700	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.945	0.971	13.153	-0.377	-0.377	0.000	0.000	0.000	0.000
29	A	44	ALA	0	0.080	0.038	11.231	0.046	0.046	0.000	0.000	0.000	0.000
30	A	45	SER	0	0.001	-0.003	10.915	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.938	0.972	11.046	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.020	-0.004	6.559	-0.283	-0.283	0.000	0.000	0.000	0.000
33	A	48	ILE	0	0.006	0.009	6.600	-0.395	-0.395	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.008	-0.003	8.482	-0.340	-0.340	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.875	-0.958	6.126	-1.848	-1.848	0.000	0.000	0.000	0.000
36	A	51	LEU	0	-0.037	-0.014	2.089	-1.599	-1.831	2.961	-1.029	-1.701	-0.006
37	A	52	LEU	0	-0.011	-0.014	5.291	-0.375	-0.315	-0.001	0.000	-0.059	0.000
38	A	53	ARG	1	0.837	0.965	7.938	1.448	1.448	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.901	-0.958	2.530	-17.493	-13.706	1.767	-2.518	-3.037	-0.029
40	A	55	LEU	0	-0.065	-0.022	4.933	0.447	0.532	-0.001	-0.001	-0.083	0.000
41	A	56	THR	0	-0.022	-0.048	7.217	0.621	0.621	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.032	0.020	6.642	0.227	0.227	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.881	-0.915	8.666	-0.883	-0.883	0.000	0.000	0.000	0.000
44	A	59	TRP	0	-0.028	-0.007	11.365	0.139	0.139	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.940	-0.964	13.734	-0.658	-0.658	0.000	0.000	0.000	0.000
46	A	61	TYR	0	-0.014	-0.033	11.504	0.119	0.119	0.000	0.000	0.000	0.000
47	A	62	VAL	0	0.016	0.018	16.875	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	63	ALA	0	-0.017	-0.018	19.337	0.022	0.022	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.020	0.018	15.260	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.060	0.007	18.607	0.049	0.049	0.000	0.000	0.000	0.000
51	A	66	GLY	0	0.051	0.031	20.041	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.090	-0.040	21.943	0.025	0.025	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.083	-0.063	23.638	0.009	0.009	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.070	-0.024	24.003	0.017	0.017	0.000	0.000	0.000	0.000
55	A	70	GLY	0	0.028	0.022	21.273	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.062	0.033	18.833	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.751	-0.879	18.649	-0.291	-0.291	0.000	0.000	0.000	0.000
58	A	73	PRO	0	-0.028	-0.028	17.742	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	74	VAL	0	0.042	0.025	13.338	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.012	0.009	14.739	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.016	-0.017	16.612	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.021	-0.029	12.451	0.027	0.027	0.000	0.000	0.000	0.000
63	A	78	VAL	0	-0.029	0.002	11.810	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	79	MET	0	-0.060	-0.021	13.517	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	80	HIS	0	-0.057	-0.039	16.095	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.048	0.010	10.592	0.062	0.062	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.887	-0.934	10.115	-0.680	-0.680	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.034	-0.024	10.464	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.848	0.912	11.971	1.187	1.187	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.902	-0.974	14.847	-0.472	-0.472	0.000	0.000	0.000	0.000
71	A	86	ILE	0	-0.058	0.005	14.136	0.010	0.010	0.000	0.000	0.000	0.000
72	A	87	HIS	0	0.009	0.002	17.466	0.025	0.025	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.041	0.014	19.602	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	89	PHE	0	-0.046	-0.029	21.416	0.047	0.047	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.005	0.003	22.898	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	91	VAL	0	-0.005	0.019	25.059	0.020	0.020	0.000	0.000	0.000	0.000
77	A	92	ARG	1	0.873	0.933	27.297	0.162	0.162	0.000	0.000	0.000	0.000
78	A	93	LYS	1	0.981	0.993	29.222	0.125	0.125	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.887	-0.942	31.003	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	95	ALA	0	-0.010	-0.043	34.593	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	96	LYS	1	0.971	1.018	37.202	0.098	0.098	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.851	0.905	37.611	0.128	0.128	0.000	0.000	0.000	0.000
83	A	98	HIS	0	0.084	0.071	38.361	0.002	0.002	0.000	0.000	0.000	0.000
84	A	99	GLY	0	0.270	0.197	40.206	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	100	MED	1	0.149	0.135	38.666	0.108	0.108	0.000	0.000	0.000	0.000
86	A	101	GLN	-1	-0.282	-0.274	34.991	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.784	0.904	30.842	0.210	0.210	0.000	0.000	0.000	0.000
88	A	103	ARG	1	0.833	0.911	32.341	0.155	0.155	0.000	0.000	0.000	0.000
89	A	104	ILE	0	0.061	0.027	27.137	0.000	0.000	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.837	-0.933	28.452	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	106	GLY	0	0.083	0.043	26.738	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.006	-0.005	25.102	0.021	0.021	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.916	-0.959	27.068	-0.225	-0.225	0.000	0.000	0.000	0.000
94	A	109	VAL	0	0.040	0.010	24.803	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	110	VAL	0	-0.027	-0.002	27.117	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.022	-0.025	28.708	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.886	0.956	23.656	0.286	0.286	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.891	0.973	20.228	0.410	0.410	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.026	-0.024	20.116	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	115	LEU	0	0.017	0.025	13.507	0.017	0.017	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.020	-0.013	17.910	0.030	0.030	0.000	0.000	0.000	0.000
102	A	117	VAL	0	-0.019	-0.019	14.553	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.887	-0.982	16.252	-0.194	-0.194	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.834	-0.900	15.683	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	120	THR	0	-0.091	-0.058	15.707	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.006	-0.002	17.988	0.003	0.003	0.000	0.000	0.000	0.000
107	A	122	THR	0	-0.013	-0.008	19.979	0.001	0.001	0.000	0.000	0.000	0.000
108	A	123	THR	0	0.029	0.002	22.644	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	124	GLY	0	0.111	0.057	22.709	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	125	ASN	0	-0.072	-0.041	23.719	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	126	SER	0	0.047	0.016	23.262	0.002	0.002	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.059	0.029	20.679	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.087	0.037	22.891	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.103	-0.043	25.956	0.014	0.014	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.015	-0.008	23.985	0.007	0.007	0.000	0.000	0.000	0.000
116	A	131	VAL	0	0.044	0.027	23.573	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.915	0.963	26.096	0.180	0.180	0.000	0.000	0.000	0.000
118	A	133	ALA	0	0.033	0.018	28.929	0.007	0.007	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.017	-0.011	23.731	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.888	0.938	26.071	0.258	0.258	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.974	-0.984	29.522	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	137	ALA	0	-0.083	-0.031	29.668	0.008	0.008	0.000	0.000	0.000	0.000
123	A	138	GLY	0	0.012	0.013	30.723	0.007	0.007	0.000	0.000	0.000	0.000
124	A	139	ALA	0	-0.062	-0.022	25.838	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.853	-0.924	22.962	-0.332	-0.332	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.049	-0.032	21.156	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	142	VAL	0	-0.021	-0.012	16.391	0.018	0.018	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.037	0.015	17.144	0.004	0.004	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.058	-0.027	17.733	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.027	0.022	12.359	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	146	THR	0	-0.021	-0.009	13.812	0.049	0.049	0.000	0.000	0.000	0.000
132	A	147	VAL	0	0.015	0.007	10.691	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.006	-0.007	11.586	0.020	0.020	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.774	-0.812	14.353	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	150	ARG	0	-0.468	-0.503	16.279	0.065	0.065	0.000	0.000	0.000	0.000
136	A	151	ALA	0	0.498	0.431	20.947	0.015	0.015	0.000	0.000	0.000	0.000
137	A	152	THR	0	0.018	0.023	19.770	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	GLY	0	-0.109	-0.040	21.691	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.023	0.020	20.284	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.030	0.009	18.913	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	156	ASP	-1	-0.877	-0.946	20.638	-0.185	-0.185	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.068	-0.028	24.176	0.008	0.008	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.047	-0.025	20.324	0.000	0.000	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.037	0.022	22.429	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.036	-0.002	23.700	0.006	0.006	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.960	-0.973	25.627	-0.192	-0.192	0.000	0.000	0.000	0.000
147	A	162	GLY	0	-0.036	-0.014	25.392	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	163	LEU	0	-0.056	-0.025	21.158	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.837	-0.915	14.789	-0.572	-0.572	0.000	0.000	0.000	0.000
150	A	165	TYR	0	-0.055	-0.091	16.969	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.751	0.862	10.934	0.974	0.974	0.000	0.000	0.000	0.000
152	A	167	TYR	0	0.030	0.004	11.079	0.027	0.027	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.046	0.002	6.299	-0.101	-0.101	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.045	-0.038	8.288	0.090	0.090	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.038	0.016	10.803	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.028	-0.012	13.996	0.037	0.037	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.892	-0.966	14.616	0.113	0.113	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.929	-0.953	10.340	0.045	0.045	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.028	-0.033	12.841	0.076	0.076	0.000	0.000	0.000	0.000
160	A	175	GLY	0	-0.001	0.020	15.536	0.016	0.016	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.041	-0.015	18.219	-0.014	-0.014	0.000	0.000	0.000	0.000

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