FMO DATABASE

FMODB ID: 766RK

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	OptHSide
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	-1640110.149071
FMO2-HF: Nuclear repulsion	1578037.289978
FMO2-HF: Total energy	-62072.859093
FMO2-MP2: Total energy	-62257.105677

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.
-8.062	-3.343	4.572	-4.687	-4.605	-0.031

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 : 0.054 / q_NPA : 0.019

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	0.936	0.975	3.315	-2.605	-0.859	-0.005	-0.831	-0.910	0.003
4	A	4	ASP	-1	-0.857	-0.938	2.341	-9.527	-7.139	4.571	-3.661	-3.298	-0.034
5	A	5	ARG	1	0.863	0.924	3.420	0.711	1.296	0.006	-0.195	-0.397	0.000
6	A	6	VAL	0	0.026	0.018	6.079	0.397	0.397	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.841	0.911	7.584	0.956	0.956	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.900	0.970	6.020	1.791	1.791	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.048	0.002	10.529	0.105	0.105	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.878	0.925	12.687	0.395	0.395	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.010	0.006	16.153	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.006	0.003	15.402	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.003	0.009	17.763	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.024	-0.017	18.923	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.722	-0.838	21.505	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.024	-0.044	23.710	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.826	-0.910	26.765	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.029	0.030	25.989	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.027	-0.009	21.207	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.053	-0.041	23.859	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.064	-0.031	26.300	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.793	-0.887	27.416	0.086	0.086	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.001	29.395	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.814	0.905	30.602	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.003	0.003	33.371	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.021	-0.014	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.040	0.020	38.523	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.036	-0.017	42.510	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.883	-0.944	45.946	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.046	-0.026	46.937	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.002	0.009	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.813	-0.891	35.690	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.016	-0.010	39.891	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	-0.005	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.816	0.872	31.904	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.018	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.035	0.007	29.979	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.019	-0.007	28.200	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.020	0.000	29.380	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.007	-0.005	25.832	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.756	-0.895	24.204	0.096	0.096	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.005	0.015	25.370	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.044	-0.027	25.059	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.036	0.006	22.415	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.013	0.009	22.019	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.923	0.973	23.648	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.022	19.689	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.020	0.012	17.136	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.019	0.004	20.098	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.889	0.947	22.850	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.044	0.007	16.223	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.019	-0.011	18.148	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.083	-0.027	15.261	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.019	0.009	19.124	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.028	-0.016	20.377	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.003	-0.010	21.853	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	-0.008	22.897	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.020	-0.011	22.441	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.024	0.021	25.161	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.009	-0.008	27.894	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.863	0.916	30.254	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.818	-0.904	32.341	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.014	-0.012	35.045	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.091	0.045	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.004	0.000	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.009	0.014	30.078	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.050	0.032	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.029	-0.014	34.606	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.843	0.918	30.561	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.004	-0.015	28.080	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.906	0.928	30.923	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.877	-0.904	33.399	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.111	-0.058	28.217	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.029	0.015	28.974	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.058	-0.026	26.110	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.855	-0.913	27.743	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.805	-0.850	24.993	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.002	0.001	26.813	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.055	-0.045	26.536	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.013	-0.022	28.868	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.002	0.015	31.601	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.015	-0.012	28.589	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.001	0.000	27.528	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.851	0.916	25.037	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.819	0.906	23.072	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.046	-0.022	21.015	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.846	-0.935	23.522	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.033	-0.018	25.177	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.046	-0.050	16.297	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.744	-0.871	20.905	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.980	0.996	23.356	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.023	0.002	21.625	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.812	0.894	17.836	0.135	0.135	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.960	-0.970	21.391	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.834	0.905	24.594	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.087	-0.073	22.124	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.052	-0.019	22.201	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.032	0.001	17.463	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.903	0.939	13.933	0.443	0.443	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.732	-0.861	13.853	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.883	-0.955	9.517	-0.660	-0.660	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.851	-0.920	10.556	-0.455	-0.455	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.016	0.017	13.286	0.034	0.034	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.007	-0.011	12.607	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.014	-0.021	13.984	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	0.010	15.352	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.036	0.009	17.644	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.894	-0.966	19.524	0.158	0.158	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.776	-0.895	21.873	0.084	0.084	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.013	-0.010	22.259	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.081	-0.032	22.840	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.748	-0.871	19.764	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.037	-0.025	18.121	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.876	-0.943	17.594	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.053	0.022	17.482	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.032	-0.005	14.713	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.933	0.965	13.109	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.788	0.898	13.156	0.067	0.067	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.021	0.001	12.145	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.027	9.026	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.044	-0.026	7.854	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	0.020	8.997	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.027	-0.029	11.308	0.097	0.097	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.027	0.022	13.733	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.030	0.026	16.235	0.042	0.042	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.885	0.945	18.997	-0.266	-0.266	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.002	-0.020	20.123	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.019	0.046	19.211	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.026	0.013	21.235	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.780	-0.869	18.424	0.309	0.309	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.909	-0.966	18.324	0.185	0.185	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.013	-0.002	17.606	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.782	0.857	15.725	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.802	0.900	14.039	-0.259	-0.259	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.019	-0.006	12.694	0.039	0.039	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.039	0.001	11.378	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.029	-0.018	5.185	0.103	0.103	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.084	-0.062	7.974	0.342	0.342	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.002	0.005	10.576	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.045	-0.022	14.134	0.036	0.036	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.036	-0.035	16.756	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.887	0.957	19.379	-0.195	-0.195	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.041	-0.060	21.108	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.054	0.042	23.615	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.013	0.020	24.344	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.861	-0.910	24.965	0.157	0.157	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.030	-0.017	24.823	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.020	0.002	20.219	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.048	0.016	19.538	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.826	0.894	19.892	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.757	-0.864	17.034	0.324	0.324	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.032	0.016	14.757	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.006	-0.003	15.226	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.838	-0.913	16.539	0.087	0.087	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.034	0.001	10.089	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.000	-0.017	11.810	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.015	-0.004	12.678	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.017	0.001	10.721	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.042	-0.024	7.080	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.890	0.967	9.260	0.088	0.088	0.000	0.000	0.000	0.000

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