FMO DATABASE

FMODB ID: MNVZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1247670.71414
FMO2-HF: Nuclear repulsion	1193743.747617
FMO2-HF: Total energy	-53926.966523
FMO2-MP2: Total energy	-54083.914227

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.
-11.076	-5.735	1.164	-2.274	-4.229	0.006

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 : -0.004

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	0.820	0.890	3.809	0.093	2.148	-0.026	-1.024	-1.005	0.005
4	A	7	ASN	0	-0.031	0.002	4.521	-1.778	-1.619	-0.001	-0.004	-0.154	0.000
5	A	8	TYR	0	0.009	0.015	3.786	-0.804	-0.288	0.004	-0.119	-0.401	-0.001
6	A	9	THR	0	-0.015	-0.010	8.839	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.004	0.018	12.626	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.021	-0.006	15.136	0.024	0.024	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.049	-0.025	18.666	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.028	0.005	21.661	0.020	0.020	0.000	0.000	0.000	0.000
11	A	14	ASH	0	-0.027	-0.072	24.940	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.825	-0.911	28.056	0.138	0.138	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.850	-0.916	31.225	0.102	0.102	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.054	0.006	28.712	0.020	0.020	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.014	0.008	29.447	0.015	0.015	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.024	0.035	26.537	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.005	0.014	24.777	0.014	0.014	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.047	-0.048	24.364	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.040	-0.039	24.896	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.074	0.051	21.862	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.898	0.946	19.756	-0.494	-0.494	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.882	0.938	20.081	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.007	0.011	20.795	0.030	0.030	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.049	0.021	15.555	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.886	0.939	14.692	-0.837	-0.837	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.884	0.957	15.547	-0.221	-0.221	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.045	0.023	11.701	0.025	0.025	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.049	-0.027	11.317	0.077	0.077	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.020	0.011	10.629	0.190	0.190	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.006	-0.008	11.583	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.005	-0.007	13.809	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.003	0.025	17.036	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.017	-0.018	19.711	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.034	0.014	21.390	0.014	0.014	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.020	-0.001	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.029	-0.030	28.866	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.043	0.006	27.398	0.021	0.021	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.022	-0.010	27.697	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.872	-0.938	27.689	0.253	0.253	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.057	-0.030	23.890	0.031	0.031	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.021	-0.025	23.364	0.031	0.031	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.815	-0.887	24.388	0.255	0.255	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.016	-0.004	21.882	0.026	0.026	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.035	-0.028	18.689	0.061	0.061	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.789	0.894	19.615	-0.222	-0.222	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.040	-0.014	20.409	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.079	-0.029	16.295	0.090	0.090	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.033	0.018	10.977	-0.138	-0.138	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.019	-0.022	13.880	0.067	0.067	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.010	-0.011	8.817	0.073	0.073	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.044	-0.007	12.220	-0.193	-0.193	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.018	0.010	14.776	0.082	0.082	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.020	-0.005	18.494	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.008	0.000	21.053	0.035	0.035	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.784	-0.869	24.606	0.065	0.065	0.000	0.000	0.000	0.000
56	A	59	MET	0	0.023	0.018	27.930	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.896	0.951	30.341	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.028	0.027	28.120	0.013	0.013	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.050	-0.024	33.431	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.832	-0.883	32.247	0.157	0.157	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.024	-0.006	30.579	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.058	0.043	32.111	0.006	0.006	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.030	0.002	28.285	0.008	0.008	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.881	-0.965	27.312	0.036	0.036	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.041	-0.012	29.025	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.011	-0.010	23.124	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.023	0.010	22.099	0.010	0.010	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.848	-0.912	24.307	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.020	-0.026	26.136	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.000	-0.002	20.237	0.008	0.008	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.035	-0.017	21.654	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.850	0.923	22.458	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.015	0.008	22.877	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.029	-0.020	17.855	0.030	0.030	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.006	0.003	18.400	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.880	-0.938	13.393	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.017	-0.004	13.895	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.769	-0.843	14.021	-0.338	-0.338	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.862	0.942	15.852	0.100	0.100	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.008	0.000	18.233	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.014	0.009	21.045	0.032	0.032	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.013	-0.014	24.780	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.055	-0.044	26.619	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.075	0.034	29.770	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.007	-0.020	32.960	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.030	-0.016	35.653	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.853	-0.916	32.890	0.029	0.029	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.023	0.025	33.729	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.021	-0.004	34.441	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.045	0.024	33.651	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	THR	0	0.017	0.009	28.823	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.012	0.009	30.268	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.790	-0.878	31.743	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.028	-0.018	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.015	0.000	26.656	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.053	-0.029	28.358	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.774	0.865	30.215	0.032	0.032	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.026	0.020	25.802	0.008	0.008	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.874	0.932	24.569	0.010	0.010	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.033	-0.003	22.828	0.024	0.024	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.026	-0.024	17.610	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.846	0.907	15.423	0.275	0.275	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.003	-0.001	21.843	0.026	0.026	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.013	0.008	22.196	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.004	-0.007	24.598	0.014	0.014	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.869	0.961	27.806	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.067	-0.051	29.790	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	TRP	0	0.032	0.013	25.497	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.941	-0.977	26.557	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.921	-0.976	23.445	0.083	0.083	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.920	-0.979	21.269	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.841	-0.915	20.880	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.025	-0.020	19.138	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.041	-0.014	16.503	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	LYN	0	0.039	0.028	15.759	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.025	-0.016	16.284	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.006	-0.010	13.291	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.824	-0.891	10.101	-0.397	-0.397	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.925	0.965	10.815	0.385	0.385	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.002	-0.013	12.152	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.008	-0.001	8.636	0.030	0.030	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.029	-0.020	7.454	0.137	0.137	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.035	-0.022	8.508	-0.217	-0.217	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.015	0.014	9.910	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.024	0.010	2.819	-3.566	-1.360	1.186	-1.044	-2.348	0.002
126	A	129	LEU	0	-0.036	-0.013	7.123	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.768	0.888	9.435	0.260	0.260	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.835	-0.904	8.429	1.233	1.233	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.805	-0.878	4.583	-0.321	-0.231	-0.001	-0.002	-0.086	0.000
130	A	133	ASN	0	-0.010	0.005	7.829	-0.489	-0.489	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.078	-0.041	10.937	0.191	0.191	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.805	0.898	7.047	0.251	0.251	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.006	-0.004	8.585	-0.425	-0.425	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.066	-0.035	3.722	-2.860	-2.545	0.002	-0.081	-0.235	0.000
135	A	138	GLU	-1	-0.993	-1.001	5.118	-0.925	-0.925	0.000	0.000	0.000	0.000

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