FMO DATABASE

FMODB ID: 853ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1503264.783707
FMO2-HF: Nuclear repulsion	1443413.157888
FMO2-HF: Total energy	-59851.625818
FMO2-MP2: Total energy	-60028.332135

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.
-49.313	-38.716	11.917	-10.152	-12.359	-0.076

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 : 0.023 / 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	3	LYS	1	0.833	0.887	2.599	-11.876	-7.858	1.483	-2.402	-3.099	0.020
4	A	4	LYS	1	0.863	0.926	3.570	-1.577	-0.838	0.013	-0.224	-0.527	0.001
5	A	5	ALA	0	-0.003	0.005	5.224	-0.037	0.070	-0.001	-0.007	-0.100	0.000
6	A	6	GLU	-1	-0.745	-0.860	6.680	2.283	2.283	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.009	0.002	7.424	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	0.016	9.095	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.970	-0.992	11.242	0.521	0.521	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.005	-0.003	10.500	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.011	-0.016	12.595	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.931	14.000	-0.086	-0.086	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.944	-0.971	16.662	0.139	0.139	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.083	-0.038	15.599	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.058	-0.026	17.452	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.003	0.005	18.768	0.012	0.012	0.000	0.000	0.000	0.000
17	A	32	TYR	0	-0.053	-0.035	24.905	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	33	VAL	0	0.069	0.029	18.857	0.011	0.011	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.823	-0.916	20.190	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	35	LEU	0	0.084	0.042	14.831	0.010	0.010	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.807	0.888	17.841	0.298	0.298	0.000	0.000	0.000	0.000
22	A	37	ARG	1	0.817	0.914	19.947	0.140	0.140	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.005	0.000	14.504	0.033	0.033	0.000	0.000	0.000	0.000
24	A	39	THR	0	0.018	-0.012	15.166	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.010	0.012	16.232	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	41	HIS	0	0.018	0.029	16.021	0.022	0.022	0.000	0.000	0.000	0.000
27	A	42	ALA	0	0.001	0.011	15.553	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.915	0.971	12.923	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	44	ALA	0	0.055	0.026	11.234	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	45	SER	0	0.010	-0.008	11.040	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.943	0.973	10.900	0.211	0.211	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.000	0.005	6.427	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	48	ILE	0	0.003	0.002	6.830	-0.645	-0.645	0.000	0.000	0.000	0.000
34	A	49	GLY	0	0.021	0.016	9.133	-0.242	-0.242	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.855	-0.945	5.526	-1.940	-1.940	0.000	0.000	0.000	0.000
36	A	51	LEU	0	-0.056	-0.027	2.727	-1.593	-0.960	0.175	-0.208	-0.599	-0.001
37	A	52	LEU	0	0.008	-0.003	5.401	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.762	0.888	8.497	1.713	1.713	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.866	-0.944	2.224	-34.658	-29.629	10.248	-7.310	-7.966	-0.096
40	A	55	LEU	0	-0.065	-0.029	5.084	0.826	0.897	-0.001	-0.001	-0.068	0.000
41	A	56	THR	0	-0.014	-0.012	7.461	0.777	0.777	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.032	0.029	6.585	0.357	0.357	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.859	-0.900	8.536	-1.051	-1.051	0.000	0.000	0.000	0.000
44	A	59	TRP	0	-0.044	-0.015	10.894	0.145	0.145	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.894	-0.949	13.695	-0.724	-0.724	0.000	0.000	0.000	0.000
46	A	61	TYR	0	-0.007	-0.042	11.704	0.139	0.139	0.000	0.000	0.000	0.000
47	A	62	VAL	0	0.014	0.009	16.738	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	63	ALA	0	-0.010	-0.009	19.283	0.022	0.022	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.013	0.012	15.798	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.081	0.013	19.160	0.049	0.049	0.000	0.000	0.000	0.000
51	A	66	GLY	0	0.035	0.003	20.727	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.062	-0.018	22.536	0.035	0.035	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.062	-0.053	23.887	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.072	-0.038	24.454	0.016	0.016	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.009	0.004	21.652	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.051	0.034	19.173	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.760	-0.861	18.919	-0.441	-0.441	0.000	0.000	0.000	0.000
58	A	73	PRO	0	-0.018	-0.006	18.073	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	74	VAL	0	0.045	0.017	13.658	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.001	0.005	14.824	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.023	-0.022	16.888	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.042	-0.044	12.486	0.042	0.042	0.000	0.000	0.000	0.000
63	A	78	VAL	0	0.003	0.004	11.673	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	79	MET	0	-0.053	-0.006	13.486	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	80	HIS	0	-0.049	-0.025	15.643	0.028	0.028	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.042	0.002	10.080	0.072	0.072	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.841	-0.909	10.734	-0.795	-0.795	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.037	-0.005	10.970	-0.359	-0.359	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.803	0.898	12.243	1.365	1.365	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.844	-0.910	14.774	-0.575	-0.575	0.000	0.000	0.000	0.000
71	A	86	ILE	0	-0.037	-0.012	14.553	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	87	HIS	0	-0.056	-0.038	17.931	0.038	0.038	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.021	0.009	19.909	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	89	PHE	0	-0.059	-0.027	21.264	0.065	0.065	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.007	0.004	22.976	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	91	VAL	0	0.003	0.003	25.543	0.034	0.034	0.000	0.000	0.000	0.000
77	A	92	ARG	1	0.834	0.909	27.637	0.238	0.238	0.000	0.000	0.000	0.000
78	A	93	LYS	1	0.911	0.935	29.404	0.218	0.218	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.803	-0.873	31.713	-0.187	-0.187	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.028	0.013	34.963	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	96	LYS	1	0.919	0.949	37.455	0.136	0.136	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.920	0.945	37.708	0.173	0.173	0.000	0.000	0.000	0.000
83	A	98	HIS	0	0.020	0.002	38.738	0.000	0.000	0.000	0.000	0.000	0.000
84	A	99	GLY	0	0.056	0.041	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	100	MED	0	-0.015	0.001	39.517	0.004	0.004	0.000	0.000	0.000	0.000
86	A	101	GLN	0	-0.006	0.015	35.300	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.796	0.867	31.574	0.280	0.280	0.000	0.000	0.000	0.000
88	A	103	ARG	1	0.822	0.896	33.009	0.226	0.226	0.000	0.000	0.000	0.000
89	A	104	ILE	0	0.051	0.019	27.406	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.799	-0.875	28.517	-0.235	-0.235	0.000	0.000	0.000	0.000
91	A	106	GLY	0	0.085	0.035	26.758	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.012	-0.002	25.549	0.035	0.035	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.854	-0.902	27.886	-0.283	-0.283	0.000	0.000	0.000	0.000
94	A	109	VAL	0	0.075	0.044	25.056	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	110	VAL	0	-0.018	0.008	27.166	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.003	-0.014	28.898	0.003	0.003	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.794	0.902	23.646	0.341	0.341	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.836	0.932	20.144	0.481	0.481	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.031	-0.021	20.372	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	115	LEU	0	0.017	0.030	13.887	0.024	0.024	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.026	-0.019	18.121	0.017	0.017	0.000	0.000	0.000	0.000
102	A	117	VAL	0	-0.003	-0.008	15.307	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.802	-0.911	16.545	-0.354	-0.354	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.781	-0.856	15.878	-0.514	-0.514	0.000	0.000	0.000	0.000
105	A	120	THR	0	-0.060	-0.030	16.310	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	121	THR	0	0.009	0.013	18.543	0.047	0.047	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.034	0.006	20.619	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	THR	0	-0.001	-0.008	23.192	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	124	GLY	0	0.111	0.056	22.819	0.007	0.007	0.000	0.000	0.000	0.000
110	A	125	ASN	0	-0.069	-0.031	23.851	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.003	-0.019	23.783	0.012	0.012	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.073	0.026	20.919	0.006	0.006	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.049	0.024	23.352	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.058	-0.050	26.221	0.025	0.025	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.020	0.007	24.182	0.011	0.011	0.000	0.000	0.000	0.000
116	A	131	VAL	0	0.031	0.014	23.972	0.004	0.004	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.860	0.948	26.432	0.262	0.262	0.000	0.000	0.000	0.000
118	A	133	ALA	0	0.068	0.032	29.374	0.005	0.005	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.027	-0.014	24.050	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.839	0.900	26.030	0.320	0.320	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.965	-0.983	29.858	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	137	ALA	0	-0.077	-0.033	30.065	0.013	0.013	0.000	0.000	0.000	0.000
123	A	138	GLY	0	0.004	0.005	31.283	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	139	ALA	0	-0.047	-0.026	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.815	-0.888	22.552	-0.427	-0.427	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.037	-0.031	21.402	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	142	VAL	0	-0.006	-0.003	17.008	0.032	0.032	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.015	0.013	17.270	0.012	0.012	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.055	-0.024	17.702	0.004	0.004	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.034	0.015	12.772	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	146	THR	0	-0.061	-0.036	13.750	0.073	0.073	0.000	0.000	0.000	0.000
132	A	147	VAL	0	0.029	0.012	11.161	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	148	VAL	0	0.002	0.001	12.335	0.000	0.000	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.792	-0.866	15.025	-0.388	-0.388	0.000	0.000	0.000	0.000
135	A	150	ARG	0	0.009	0.000	17.208	0.054	0.054	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.046	-0.036	20.759	0.002	0.002	0.000	0.000	0.000	0.000
137	A	152	THR	0	0.004	-0.021	20.821	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	153	GLY	0	0.021	0.025	21.912	0.000	0.000	0.000	0.000	0.000	0.000
139	A	154	ALA	0	-0.008	0.010	20.262	0.006	0.006	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.041	0.013	19.360	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	156	ASP	-1	-0.864	-0.937	20.913	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.056	-0.021	24.462	0.009	0.009	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.047	-0.027	20.495	0.000	0.000	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.029	0.019	22.776	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.050	-0.021	24.150	0.014	0.014	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.888	-0.927	26.251	-0.258	-0.258	0.000	0.000	0.000	0.000
147	A	162	GLY	0	-0.031	-0.002	25.586	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	163	LEU	0	-0.062	-0.026	21.184	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.792	-0.872	14.614	-0.706	-0.706	0.000	0.000	0.000	0.000
150	A	165	TYR	0	-0.064	-0.080	17.266	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.724	0.804	10.139	1.191	1.191	0.000	0.000	0.000	0.000
152	A	167	TYR	0	0.004	-0.010	11.652	0.033	0.033	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.021	0.008	6.670	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.063	-0.039	8.668	0.081	0.081	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.049	0.014	11.245	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.024	-0.018	14.381	0.027	0.027	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.881	-0.950	15.057	0.013	0.013	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.805	-0.874	10.797	-0.263	-0.263	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.003	-0.015	13.525	0.052	0.052	0.000	0.000	0.000	0.000
160	A	175	GLY	0	-0.017	0.009	16.339	0.027	0.027	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.049	-0.012	18.953	0.001	0.001	0.000	0.000	0.000	0.000

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