FMO DATABASE

FMODB ID: MNN7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1637047.769613
FMO2-HF: Nuclear repulsion	1574975.993494
FMO2-HF: Total energy	-62071.776119
FMO2-MP2: Total energy	-62255.933003

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.
-11.422	-5.234	3.753	-5.211	-4.73	-0.038

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 : 0.062 / q_NPA : 0.028

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	0.958	0.977	3.609	-4.108	-2.299	-0.008	-0.890	-0.911	0.003
4	A	4	ASP	-1	-0.838	-0.931	2.304	-10.827	-7.117	3.752	-4.082	-3.381	-0.041
5	A	5	ARG	1	0.841	0.926	3.557	0.482	1.151	0.009	-0.239	-0.438	0.000
6	A	6	VAL	0	0.030	0.023	6.047	0.298	0.298	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.844	0.914	7.462	0.496	0.496	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.908	0.965	5.561	1.957	1.957	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.050	0.009	10.497	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.934	0.962	12.650	0.314	0.314	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.001	0.010	16.080	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.001	0.004	15.273	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.004	0.007	17.721	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.033	-0.026	18.912	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.755	-0.871	21.535	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.057	-0.051	23.722	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.828	-0.921	26.789	0.069	0.069	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.043	0.040	26.032	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.024	-0.008	21.331	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.059	-0.046	23.909	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.077	-0.032	26.355	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.843	-0.926	27.477	0.102	0.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	-0.003	29.464	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.877	0.949	30.653	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.011	0.008	33.283	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.029	-0.014	36.106	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.032	0.017	38.562	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.029	-0.028	42.547	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.933	-0.971	45.974	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.006	0.000	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.003	0.009	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.854	-0.924	35.538	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.014	0.014	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.035	-0.016	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.849	0.906	31.952	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.016	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.031	0.009	29.822	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.037	-0.006	28.241	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.018	-0.003	29.380	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.008	-0.005	25.842	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.737	-0.888	24.207	0.144	0.144	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.018	0.009	25.370	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.027	25.167	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.039	0.007	22.413	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.011	0.012	22.019	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.959	0.977	23.648	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.028	-0.027	20.300	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.016	0.011	16.938	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.035	0.019	20.085	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.882	0.944	22.830	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.049	0.004	16.512	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.020	-0.013	18.118	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.084	-0.028	15.165	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.020	0.011	19.082	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.032	-0.019	20.317	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.014	-0.002	21.814	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.021	-0.008	22.869	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.011	-0.006	22.412	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.054	0.033	25.158	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.005	-0.011	27.894	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.885	0.931	30.260	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.841	-0.929	32.343	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.008	-0.014	35.044	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.065	0.038	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.011	-0.013	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.015	0.011	30.007	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.035	0.024	32.986	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.009	0.007	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.944	0.983	30.029	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	-0.020	28.117	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.973	0.979	30.923	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.987	-0.972	33.399	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.115	-0.059	28.176	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.015	0.009	28.974	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.076	-0.038	26.103	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.915	-0.950	27.715	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.816	-0.907	25.034	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.016	-0.009	26.771	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.047	-0.023	26.772	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.009	-0.004	28.848	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.018	0.023	31.585	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.003	-0.011	28.599	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.019	-0.008	27.666	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.876	0.934	25.539	0.036	0.036	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.900	0.973	23.131	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	-0.017	21.213	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.853	-0.926	23.491	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.033	-0.019	25.239	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.028	-0.038	16.191	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.856	-0.946	21.200	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.954	0.985	23.287	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.020	0.005	21.489	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.945	0.975	17.687	0.172	0.172	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.955	-0.975	21.302	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.832	0.925	24.496	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.085	-0.060	21.967	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.056	-0.022	22.088	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.024	0.004	17.351	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.928	0.944	14.661	0.375	0.375	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.809	-0.908	13.504	-0.209	-0.209	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.989	-1.007	9.447	-0.708	-0.708	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.872	-0.939	10.454	-0.409	-0.409	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.011	0.015	13.181	0.053	0.053	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.010	-0.015	12.549	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.029	-0.023	13.948	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.017	0.005	15.367	0.036	0.036	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.048	0.015	17.665	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.928	-0.979	19.556	0.163	0.163	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.812	-0.912	21.900	0.078	0.078	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.029	-0.003	22.253	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.074	-0.029	22.880	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.741	-0.894	19.863	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.052	-0.031	18.009	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.914	-0.970	17.615	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.059	0.028	17.384	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.034	-0.008	14.748	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.921	0.961	13.119	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.898	0.968	13.145	0.099	0.099	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.006	0.007	12.044	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.026	8.972	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.045	-0.038	7.818	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	0.024	8.995	0.045	0.045	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.030	-0.032	11.326	0.108	0.108	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.035	0.026	13.768	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.034	0.021	16.282	0.053	0.053	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.874	0.949	19.065	-0.294	-0.294	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.018	-0.014	20.210	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.023	0.043	19.250	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.022	0.013	21.287	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.841	-0.924	18.050	0.283	0.283	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.909	-0.966	18.347	0.148	0.148	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.010	0.000	17.657	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.797	0.878	15.788	-0.238	-0.238	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.870	0.947	14.077	-0.223	-0.223	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.042	-0.017	12.696	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.033	0.005	11.358	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.037	-0.021	5.209	0.085	0.085	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.093	-0.066	8.057	0.396	0.396	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.008	0.010	10.658	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.049	-0.015	14.224	0.047	0.047	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.018	-0.037	16.860	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.874	0.952	19.499	-0.254	-0.254	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.032	-0.039	21.202	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.055	0.042	23.706	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.019	0.023	24.421	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.869	-0.930	25.133	0.182	0.182	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.035	-0.016	24.918	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.030	0.008	20.254	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.043	0.015	19.625	0.026	0.026	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.856	0.924	19.892	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.767	-0.871	17.112	0.407	0.407	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.028	0.015	14.566	0.055	0.055	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.004	-0.005	15.226	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.904	-0.954	16.727	0.209	0.209	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.017	0.007	10.038	0.026	0.026	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.006	-0.019	11.940	0.053	0.053	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.016	-0.005	12.942	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.019	0.004	10.516	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.062	-0.028	7.442	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.903	0.973	9.479	-0.042	-0.042	0.000	0.000	0.000	0.000

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