FMO DATABASE

FMODB ID: 984Q2

Calculation Name: 2RJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RJN

Chain ID: A

ChEMBL ID:

UniProt ID:

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1246695.155585
FMO2-HF: Nuclear repulsion	1192769.35824
FMO2-HF: Total energy	-53925.797345
FMO2-MP2: Total energy	-54082.822729

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-7.139	-2.543	1.801	-2.265	-4.132	0.011

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.005

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	6	LYS	1	0.854	0.935	3.809	-0.025	2.002	-0.025	-1.025	-0.977	0.005
4	A	7	ASN	0	-0.030	0.004	4.310	-1.248	-1.089	-0.001	-0.004	-0.153	0.000
5	A	8	TYR	0	0.025	0.022	3.744	-0.436	0.095	0.004	-0.123	-0.413	-0.001
6	A	9	THR	0	-0.013	-0.025	8.817	-0.347	-0.347	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.008	0.013	12.604	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.010	-0.001	15.132	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.057	-0.030	18.662	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.032	0.006	21.657	0.007	0.007	0.000	0.000	0.000	0.000
11	A	14	ASH	0	-0.046	-0.086	24.936	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.836	-0.916	28.052	0.182	0.182	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.914	-0.947	31.237	0.136	0.136	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.028	-0.016	28.344	0.023	0.023	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.004	0.009	29.431	0.011	0.011	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.006	0.004	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.004	0.014	24.732	0.015	0.015	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.029	-0.036	24.348	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.051	-0.022	24.884	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.103	0.062	21.715	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.954	0.981	20.047	-0.432	-0.432	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.881	0.933	20.070	-0.171	-0.171	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.013	0.012	20.728	0.014	0.014	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.049	0.021	15.576	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.919	0.967	15.674	-0.598	-0.598	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.882	0.955	15.543	-0.185	-0.185	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.063	0.024	11.951	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.073	-0.033	11.317	0.036	0.036	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.053	-0.006	10.361	0.116	0.116	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.024	0.005	11.572	-0.260	-0.260	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.053	-0.030	13.797	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.037	0.001	17.020	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.021	-0.020	19.693	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.052	0.024	21.239	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.010	-0.008	26.123	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.021	-0.010	28.751	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.053	0.014	27.206	0.024	0.024	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.035	-0.009	27.391	0.017	0.017	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.866	-0.935	27.522	0.291	0.291	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.063	-0.033	23.580	0.031	0.031	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.026	-0.027	23.101	0.042	0.042	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.856	-0.926	24.095	0.336	0.336	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.026	-0.012	21.680	0.027	0.027	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.040	-0.029	18.322	0.061	0.061	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.847	0.940	19.334	-0.281	-0.281	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.039	-0.014	20.266	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.067	-0.018	16.076	0.062	0.062	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.030	0.010	10.772	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.015	-0.019	13.678	0.019	0.019	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.033	0.020	8.620	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.035	-0.003	12.111	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.018	0.011	14.774	0.032	0.032	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.030	-0.008	18.492	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.001	-0.012	21.051	0.017	0.017	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.767	-0.848	24.603	0.142	0.142	0.000	0.000	0.000	0.000
56	A	59	MET	0	0.033	0.029	27.928	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.912	0.956	30.339	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.011	0.023	27.895	0.009	0.009	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.040	-0.024	33.428	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.845	-0.915	32.252	0.208	0.208	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.023	-0.005	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.059	0.043	32.109	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.037	0.004	28.284	0.013	0.013	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.896	-0.974	27.311	0.148	0.148	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.048	-0.016	29.025	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.020	-0.002	22.955	0.010	0.010	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.010	0.002	22.183	0.023	0.023	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.930	-0.965	24.240	0.153	0.153	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.015	-0.023	25.812	0.015	0.015	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.013	-0.002	20.005	0.017	0.017	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.034	-0.018	21.185	0.028	0.028	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.905	0.949	21.978	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.009	0.007	22.371	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.029	-0.017	17.326	0.031	0.031	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.002	-0.006	17.815	0.016	0.016	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.851	-0.922	12.767	0.597	0.597	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.037	-0.013	13.792	0.044	0.044	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.798	-0.873	14.035	0.066	0.066	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.860	0.927	15.853	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.005	-0.001	18.186	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.015	0.011	21.044	0.021	0.021	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.004	-0.015	24.779	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.050	-0.032	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.072	0.032	29.768	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.012	-0.017	32.958	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.034	-0.020	35.651	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.855	-0.912	32.921	0.101	0.101	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.010	0.018	33.729	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.017	-0.010	34.441	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.079	0.043	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.004	-0.007	28.877	0.011	0.011	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.006	0.007	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.911	-0.951	31.745	0.058	0.058	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.026	-0.028	28.402	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.019	0.004	26.692	0.008	0.008	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.020	-0.021	28.361	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.878	0.936	30.218	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.027	0.018	25.805	0.010	0.010	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.929	0.972	24.571	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.029	0.013	22.828	0.029	0.029	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.006	0.003	18.140	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.851	0.902	15.720	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.004	0.002	21.844	0.022	0.022	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.018	0.007	22.361	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.015	-0.004	24.597	0.008	0.008	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.958	1.010	27.803	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.099	-0.071	29.788	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	TRP	0	0.052	0.027	25.498	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.947	-0.988	26.555	0.025	0.025	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.942	-0.988	23.392	0.112	0.112	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.941	-0.991	21.215	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.790	-0.874	20.877	0.024	0.024	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.026	-0.019	18.942	0.009	0.009	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.033	-0.017	16.545	0.019	0.019	0.000	0.000	0.000	0.000
115	A	118	LYN	0	0.063	0.049	15.755	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.044	-0.022	16.282	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.012	-0.015	13.285	0.029	0.029	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.889	-0.947	9.914	-0.318	-0.318	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.906	0.947	10.814	0.156	0.156	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.003	-0.010	12.153	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.015	-0.002	8.649	0.095	0.095	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.022	-0.011	7.456	0.125	0.125	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.057	-0.030	8.511	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.030	0.017	9.888	0.013	0.013	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.017	0.006	2.448	-4.141	-2.511	1.825	-1.105	-2.350	0.007
126	A	129	LEU	0	-0.028	-0.012	7.126	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.742	0.881	9.441	-0.417	-0.417	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.837	-0.913	8.001	2.382	2.382	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.859	-0.930	4.718	2.107	2.225	-0.001	-0.003	-0.114	0.000
130	A	133	ASN	0	-0.013	0.002	8.093	-0.627	-0.627	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.092	-0.047	11.483	0.066	0.066	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.886	0.968	7.490	-1.163	-1.163	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.016	-0.006	9.016	-0.221	-0.221	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.069	-0.043	4.490	-0.859	-0.728	-0.001	-0.005	-0.125	0.000
135	A	138	GLU	-1	-0.999	-1.005	5.057	-2.238	-2.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)