FMO DATABASE

FMODB ID: 7624K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1250259.623249
FMO2-HF: Nuclear repulsion	1196332.089074
FMO2-HF: Total energy	-53927.534174
FMO2-MP2: Total energy	-54084.420376

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.
-10.981	-6.045	1.624	-2.341	-4.22	0.003

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 : 0.023 / q_NPA : 0.003

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	0.801	0.903	3.857	0.329	2.275	-0.021	-1.000	-0.925	0.004
4	A	7	ASN	0	-0.026	-0.003	4.729	-1.794	-1.638	-0.001	-0.004	-0.151	0.000
5	A	8	TYR	0	0.001	0.011	3.164	-0.205	0.220	0.007	-0.073	-0.360	0.000
6	A	9	THR	0	-0.022	-0.009	9.086	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.009	0.015	12.902	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.026	0.002	15.203	0.051	0.051	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.055	-0.021	18.718	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.025	0.008	21.937	0.024	0.024	0.000	0.000	0.000	0.000
11	A	14	ASH	0	-0.020	-0.065	25.227	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.814	-0.907	28.394	0.108	0.108	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.846	-0.914	31.047	0.075	0.075	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.039	0.017	28.968	0.019	0.019	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.029	0.010	29.222	0.013	0.013	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.023	0.032	26.479	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.018	0.005	24.950	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.075	-0.058	24.463	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.037	-0.040	25.253	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.079	0.042	21.948	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.894	0.949	20.177	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.890	0.942	20.489	-0.163	-0.163	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.007	0.024	21.070	0.023	0.023	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.068	0.022	15.809	0.022	0.022	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.816	0.904	14.150	-0.828	-0.828	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.885	0.941	16.085	-0.196	-0.196	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.029	0.027	12.016	0.019	0.019	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.005	-0.001	11.731	0.044	0.044	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.032	-0.005	10.918	0.115	0.115	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.023	0.003	11.857	-0.173	-0.173	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.013	0.006	14.132	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.004	0.028	17.360	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.034	-0.034	19.919	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.051	0.022	21.728	0.013	0.013	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.009	-0.005	26.376	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.024	-0.024	28.732	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.032	-0.007	27.192	0.020	0.020	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.011	0.001	27.598	0.006	0.006	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.872	-0.941	27.739	0.227	0.227	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.050	-0.030	23.663	0.031	0.031	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.004	-0.015	23.579	0.024	0.024	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.820	-0.889	24.873	0.211	0.211	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.014	-0.002	22.120	0.027	0.027	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.021	-0.019	18.674	0.056	0.056	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.773	0.883	19.878	-0.185	-0.185	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.024	-0.007	19.995	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.086	-0.044	16.804	0.088	0.088	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.011	0.015	10.974	-0.140	-0.140	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.004	-0.023	14.050	0.055	0.055	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.005	-0.004	8.699	0.034	0.034	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.049	-0.012	12.082	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.008	0.002	14.823	0.086	0.086	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.025	-0.009	18.574	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.019	0.005	21.281	0.036	0.036	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.760	-0.852	24.939	0.030	0.030	0.000	0.000	0.000	0.000
56	A	59	MET	0	0.033	0.026	28.275	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.879	0.942	30.558	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.043	0.046	28.125	0.010	0.010	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.036	-0.024	33.121	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.813	-0.874	32.060	0.129	0.129	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.043	-0.015	30.636	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.043	0.041	32.263	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.027	-0.002	28.301	0.007	0.007	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.867	-0.947	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.026	-0.017	28.626	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.032	0.008	23.068	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.004	-0.004	21.997	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.820	-0.890	24.117	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.010	-0.019	25.902	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.004	0.017	19.984	0.010	0.010	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.027	-0.018	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.817	0.896	22.704	0.032	0.032	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.039	-0.014	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.015	-0.011	18.186	0.029	0.029	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.002	0.010	18.337	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.886	-0.951	13.416	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.004	0.012	14.231	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.751	-0.828	14.094	-0.424	-0.424	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.847	0.934	15.942	0.184	0.184	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.001	-0.005	18.562	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.010	0.005	21.367	0.033	0.033	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.002	-0.009	24.924	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.044	-0.042	26.869	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.084	0.037	30.090	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	TYR	0	-0.006	-0.026	33.349	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.021	-0.005	36.057	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.821	-0.909	32.985	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.001	0.021	33.900	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.024	0.002	34.269	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.045	0.025	33.555	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.004	-0.007	28.843	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.004	0.004	30.076	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.779	-0.871	31.696	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.014	-0.004	28.388	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.013	-0.008	26.572	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.067	-0.044	28.324	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.765	0.863	29.902	0.072	0.072	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.022	0.021	25.589	0.007	0.007	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.851	0.923	24.446	0.045	0.045	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.035	-0.008	22.873	0.021	0.021	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.011	-0.017	17.819	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.815	0.897	15.185	0.373	0.373	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.009	0.001	21.937	0.026	0.026	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.013	0.003	22.543	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.007	0.004	25.037	0.015	0.015	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.839	0.929	27.978	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.052	-0.049	30.426	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	TRP	0	-0.022	-0.012	25.864	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.909	-0.957	26.950	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.921	-0.987	23.523	0.048	0.048	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.899	-0.957	21.588	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.847	-0.913	20.812	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.031	-0.023	19.516	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.019	-0.012	16.533	0.007	0.007	0.000	0.000	0.000	0.000
115	A	118	LYN	0	-0.003	0.016	16.020	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.042	-0.036	16.840	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.014	0.010	13.407	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.791	-0.880	10.289	-0.480	-0.480	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.910	0.950	10.958	0.463	0.463	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.010	-0.003	12.787	-0.103	-0.103	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.005	-0.012	8.484	0.024	0.024	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.014	-0.007	7.793	0.049	0.049	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.026	-0.021	8.870	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.005	0.014	10.070	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.055	0.024	2.560	-3.077	-1.282	1.628	-1.076	-2.347	0.000
126	A	129	LEU	0	-0.049	-0.034	7.287	-0.231	-0.231	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.753	0.878	9.416	0.457	0.457	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.802	-0.897	8.607	0.748	0.748	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.798	-0.880	4.356	-0.517	-0.407	-0.001	-0.007	-0.102	0.000
130	A	133	ASN	0	-0.021	-0.006	7.703	-0.464	-0.464	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.059	-0.039	10.827	0.203	0.203	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.777	0.897	7.069	0.540	0.540	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.032	-0.016	8.397	-0.476	-0.476	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.064	-0.041	3.421	-3.948	-3.444	0.012	-0.181	-0.335	-0.001
135	A	138	GLU	-1	-0.972	-0.980	4.858	-0.421	-0.421	0.000	0.000	0.000	0.000

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