FMO DATABASE

FMODB ID: 2NN1R

Calculation Name: 2P9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P9J

Chain ID: A

ChEMBL ID:

UniProt ID: O67920

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:

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1645093.622501
FMO2-HF: Nuclear repulsion	1583019.995817
FMO2-HF: Total energy	-62073.626684
FMO2-MP2: Total energy	-62257.884863

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:ALA)

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

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.
-13.003	-11.69	9.824	-5.708	-5.429	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.006

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	ARG	1	0.903	0.955	3.097	-4.340	-2.149	0.057	-1.080	-1.169	0.004
4	A	4	ASP	-1	-0.840	-0.925	1.899	-13.009	-14.336	9.767	-4.493	-3.947	-0.048
5	A	5	ARG	1	0.864	0.941	3.825	1.242	1.691	0.000	-0.135	-0.313	0.000
6	A	6	VAL	0	0.028	0.018	6.060	0.347	0.347	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.833	0.899	7.010	0.811	0.811	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.875	0.950	6.271	1.832	1.832	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.039	0.012	10.612	0.108	0.108	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.841	0.900	12.618	0.442	0.442	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.001	0.019	16.191	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.022	-0.009	15.340	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.019	-0.004	17.800	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.005	-0.001	19.045	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.713	-0.828	21.646	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.013	-0.037	24.154	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.826	-0.910	26.865	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.050	0.039	25.478	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.010	21.084	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.033	-0.028	23.799	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.002	-0.022	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.783	-0.874	28.001	0.083	0.083	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	-0.014	29.406	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.785	0.897	30.520	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.011	0.000	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.020	-0.016	35.262	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.016	0.009	38.382	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.033	-0.009	42.213	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.885	-0.941	45.834	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.037	-0.019	46.953	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.019	0.013	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.803	-0.878	35.708	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.020	-0.015	39.566	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.004	0.003	39.354	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.786	0.867	31.796	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.017	33.044	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.055	0.019	29.943	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.009	0.000	27.823	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.026	0.004	29.687	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.001	-0.001	25.410	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.763	-0.899	23.880	0.113	0.113	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.020	0.012	25.020	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.039	-0.030	24.665	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.042	0.009	21.966	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.014	0.017	21.882	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.848	0.940	23.537	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.047	-0.004	19.270	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.027	0.005	17.189	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.010	-0.009	19.834	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.827	0.915	21.920	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.033	-0.003	15.499	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.004	-0.001	17.287	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.073	-0.024	15.052	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.039	0.021	18.827	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.031	-0.023	20.021	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.009	-0.001	22.164	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.035	-0.017	23.127	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.024	-0.015	22.623	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.015	-0.005	25.445	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.040	0.024	28.004	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.849	0.909	30.046	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.797	-0.894	32.233	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.006	-0.011	34.925	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.069	0.044	36.409	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.004	0.008	37.140	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.011	0.019	30.139	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.035	0.017	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.027	-0.023	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.836	0.915	30.462	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.012	-0.004	27.885	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.865	0.914	30.461	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.823	-0.899	32.554	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.086	-0.029	27.857	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.029	0.023	28.461	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.056	-0.030	25.969	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.796	-0.892	28.101	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.796	-0.826	25.107	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.024	-0.020	26.941	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.047	-0.036	26.956	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.019	-0.030	28.961	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.006	0.017	31.618	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.066	-0.038	29.115	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.047	-0.005	27.927	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.783	0.894	24.936	0.034	0.034	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.837	0.907	23.288	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.017	0.016	21.389	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.828	-0.924	23.688	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.044	-0.008	25.693	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.004	-0.036	16.728	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.750	-0.864	21.339	-0.139	-0.139	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.942	0.970	23.349	0.044	0.044	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.019	-0.002	22.179	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.796	0.875	18.219	0.164	0.164	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.954	-0.971	21.717	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.830	0.895	24.794	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.077	-0.065	22.000	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.058	-0.025	22.221	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.032	0.001	17.351	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.903	0.934	13.521	0.506	0.506	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.695	-0.833	14.565	-0.202	-0.202	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.854	-0.941	9.933	-0.758	-0.758	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.835	-0.908	10.626	-0.517	-0.517	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.011	0.019	13.212	0.043	0.043	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.002	-0.016	12.847	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.004	-0.014	14.131	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	0.000	15.196	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.027	0.005	17.531	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.883	-0.962	19.352	0.150	0.150	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.776	-0.895	21.833	0.066	0.066	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.001	-0.015	22.015	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.043	-0.022	22.696	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.765	-0.878	19.513	0.042	0.042	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.017	-0.005	17.840	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.861	-0.928	17.704	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.026	0.017	17.759	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.031	-0.019	14.614	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.932	0.965	13.229	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.734	0.862	13.717	0.111	0.111	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.033	0.005	12.251	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.036	9.445	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.048	-0.031	8.197	-0.143	-0.143	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	0.030	9.019	0.055	0.055	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.029	-0.027	11.031	0.096	0.096	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.038	0.018	13.548	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.018	0.017	16.215	0.045	0.045	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.886	0.949	18.881	-0.259	-0.259	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.026	-0.036	19.855	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.007	0.040	19.389	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.032	0.011	21.470	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.779	-0.858	18.712	0.259	0.259	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.893	-0.967	18.308	0.157	0.157	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.015	-0.002	17.321	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.778	0.860	15.308	-0.218	-0.218	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.796	0.899	14.102	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.022	-0.006	12.761	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.042	0.000	11.306	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.042	-0.027	5.059	0.071	0.071	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.080	-0.065	7.740	0.358	0.358	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.012	0.006	10.436	-0.130	-0.130	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.066	-0.031	13.992	0.040	0.040	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.019	-0.032	16.537	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.861	0.941	19.089	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.064	-0.050	20.962	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.060	0.045	23.165	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.010	0.001	24.329	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.847	-0.907	24.724	0.163	0.163	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.036	-0.027	24.334	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.016	0.005	20.167	0.018	0.018	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.025	0.001	19.184	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.832	0.900	19.624	-0.125	-0.125	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.745	-0.844	16.622	0.368	0.368	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.025	0.006	14.540	0.045	0.045	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.002	0.008	14.888	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.815	-0.908	15.932	0.139	0.139	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.035	0.003	9.724	0.026	0.026	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.016	-0.012	11.254	0.025	0.025	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.010	-0.001	12.074	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.006	0.007	10.564	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.037	-0.011	6.679	0.054	0.054	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.875	0.949	8.604	-0.007	-0.007	0.000	0.000	0.000	0.000

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