FMO DATABASE

FMODB ID: 49ZJN

Calculation Name: 4ODD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ODD

Chain ID: B

ChEMBL ID:

UniProt ID: J9P950

Base Structure: X-ray

Registration Date: 2023-09-19

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468090.806259
FMO2-HF: Nuclear repulsion	1408736.265048
FMO2-HF: Total energy	-59354.541211
FMO2-MP2: Total energy	-59527.774674

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(B:5:PRO)

Summations of interaction energy for fragment #1(B:5:PRO)

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.
2.774	-2.019	16.943	-5.073	-7.077	0.001

Interaction energy analysis for fragmet #1(B:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.014

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	B	7	VAL	0	0.041	0.020	3.721	-1.655	0.092	-0.006	-0.692	-1.049	0.002
4	B	8	LEU	0	0.018	-0.005	2.190	-0.190	-0.104	3.682	-1.023	-2.745	-0.001
5	B	9	THR	0	-0.036	-0.003	3.660	0.321	0.669	0.000	-0.077	-0.270	0.000
6	B	10	GLN	0	-0.009	-0.013	5.880	0.614	0.614	0.000	0.000	0.000	0.000
7	B	11	VAL	0	0.040	0.023	7.262	0.317	0.317	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.009	0.019	9.857	0.256	0.256	0.000	0.000	0.000	0.000
9	B	13	GLY	0	-0.022	-0.012	11.689	0.039	0.039	0.000	0.000	0.000	0.000
10	B	14	PRO	0	0.004	0.009	15.378	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	15	TRP	0	-0.053	-0.036	12.493	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	16	LYS	1	0.981	1.010	18.263	0.211	0.211	0.000	0.000	0.000	0.000
13	B	17	THR	0	-0.020	-0.033	20.064	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	18	LEU	0	-0.028	-0.004	20.463	0.018	0.018	0.000	0.000	0.000	0.000
15	B	19	TYR	0	0.036	0.008	21.412	0.025	0.025	0.000	0.000	0.000	0.000
16	B	20	VAL	0	0.029	0.019	21.011	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	21	SER	0	0.024	0.013	21.950	0.011	0.011	0.000	0.000	0.000	0.000
18	B	22	SER	0	0.043	0.010	22.534	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	23	ASN	0	0.011	0.003	24.568	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	24	ASN	0	-0.047	-0.018	26.595	0.013	0.013	0.000	0.000	0.000	0.000
21	B	25	LEU	0	0.082	0.035	28.361	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.892	-0.945	30.269	-0.070	-0.070	0.000	0.000	0.000	0.000
23	B	27	LYS	1	0.913	0.956	26.184	0.083	0.083	0.000	0.000	0.000	0.000
24	B	28	ILE	0	-0.013	0.010	24.430	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.038	0.024	27.343	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	30	GLU	-1	-0.907	-0.973	30.586	-0.110	-0.110	0.000	0.000	0.000	0.000
27	B	31	ASN	0	0.021	0.013	32.347	0.003	0.003	0.000	0.000	0.000	0.000
28	B	32	GLY	0	-0.015	0.017	29.356	0.002	0.002	0.000	0.000	0.000	0.000
29	B	33	PRO	0	-0.027	-0.009	26.020	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	34	PHE	0	0.040	0.033	20.344	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	35	ARG	1	0.899	0.978	23.713	0.105	0.105	0.000	0.000	0.000	0.000
32	B	36	ILE	0	-0.015	0.013	20.490	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	37	TYR	0	-0.013	0.008	22.904	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	38	LEU	0	-0.040	-0.022	16.852	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	39	ARG	1	0.749	0.867	20.214	0.238	0.238	0.000	0.000	0.000	0.000
36	B	40	GLY	0	0.019	-0.011	17.369	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	41	ILE	0	-0.024	0.009	11.374	0.009	0.009	0.000	0.000	0.000	0.000
38	B	42	ASN	0	-0.018	-0.003	13.006	-0.030	-0.030	0.000	0.000	0.000	0.000
39	B	43	VAL	0	0.016	0.000	6.393	0.055	0.055	0.000	0.000	0.000	0.000
40	B	44	ASP	-1	-0.881	-0.952	9.783	-0.681	-0.681	0.000	0.000	0.000	0.000
41	B	45	ILE	0	0.023	-0.017	5.294	0.039	0.039	0.000	0.000	0.000	0.000
42	B	46	PRO	0	0.000	0.013	7.542	-0.023	-0.023	0.000	0.000	0.000	0.000
43	B	47	ARG	1	0.932	0.974	10.024	0.481	0.481	0.000	0.000	0.000	0.000
44	B	48	LEU	0	-0.017	0.012	6.541	0.079	0.079	0.000	0.000	0.000	0.000
45	B	49	LYS	1	0.887	0.949	9.397	0.535	0.535	0.000	0.000	0.000	0.000
46	B	50	MET	0	0.000	0.006	8.852	-0.186	-0.186	0.000	0.000	0.000	0.000
47	B	51	LEU	0	-0.027	-0.013	11.545	0.100	0.100	0.000	0.000	0.000	0.000
48	B	52	PHE	0	0.009	0.006	11.791	-0.058	-0.058	0.000	0.000	0.000	0.000
49	B	53	ASN	0	-0.014	-0.017	16.320	0.041	0.041	0.000	0.000	0.000	0.000
50	B	54	PHE	0	0.016	-0.015	19.408	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	55	TYR	0	0.065	0.030	22.034	0.010	0.010	0.000	0.000	0.000	0.000
52	B	56	VAL	0	-0.004	0.015	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	57	LYS	1	0.891	0.943	27.546	0.120	0.120	0.000	0.000	0.000	0.000
54	B	58	VAL	0	-0.035	-0.028	30.439	0.002	0.002	0.000	0.000	0.000	0.000
55	B	59	ASP	-1	-0.871	-0.940	33.018	-0.085	-0.085	0.000	0.000	0.000	0.000
56	B	60	GLY	0	-0.057	-0.029	35.626	0.002	0.002	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.921	-0.950	35.079	-0.099	-0.099	0.000	0.000	0.000	0.000
58	B	62	CYS	0	-0.123	-0.044	28.720	0.002	0.002	0.000	0.000	0.000	0.000
59	B	63	VAL	0	0.031	0.017	28.193	0.000	0.000	0.000	0.000	0.000	0.000
60	B	64	GLU	-1	-0.885	-0.938	24.900	-0.235	-0.235	0.000	0.000	0.000	0.000
61	B	65	ASN	0	-0.036	-0.020	22.735	0.012	0.012	0.000	0.000	0.000	0.000
62	B	66	SER	0	0.055	0.004	20.295	-0.027	-0.027	0.000	0.000	0.000	0.000
63	B	67	VAL	0	-0.024	0.009	17.614	0.013	0.013	0.000	0.000	0.000	0.000
64	B	68	GLY	0	0.003	0.014	16.143	-0.049	-0.049	0.000	0.000	0.000	0.000
65	B	69	ALA	0	0.002	-0.005	12.828	0.043	0.043	0.000	0.000	0.000	0.000
66	B	70	SER	0	-0.071	-0.046	11.622	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	71	ILE	0	0.002	0.001	4.818	0.043	0.043	0.000	0.000	0.000	0.000
68	B	72	GLY	0	-0.001	0.008	8.146	0.017	0.017	0.000	0.000	0.000	0.000
69	B	73	ARG	1	0.937	0.962	6.665	-0.399	-0.399	0.000	0.000	0.000	0.000
70	B	74	ASP	-1	-0.882	-0.951	6.304	0.568	0.568	0.000	0.000	0.000	0.000
71	B	75	ASN	0	-0.011	-0.021	1.770	2.917	-4.058	13.268	-3.279	-3.014	0.000
72	B	76	LEU	0	-0.052	-0.011	5.392	-0.074	-0.073	-0.001	-0.002	0.001	0.000
73	B	77	ILE	0	-0.001	-0.004	7.423	-0.058	-0.058	0.000	0.000	0.000	0.000
74	B	78	LYS	1	0.959	0.995	10.362	0.179	0.179	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.023	-0.005	13.783	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	80	GLU	-1	-0.932	-0.955	16.598	-0.123	-0.123	0.000	0.000	0.000	0.000
77	B	81	TYR	0	-0.054	-0.091	20.363	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	82	ASN	0	-0.026	-0.008	22.311	0.015	0.015	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.051	0.047	24.171	0.009	0.009	0.000	0.000	0.000	0.000
80	B	84	GLY	0	0.030	0.021	20.519	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	85	ASN	0	-0.010	-0.010	17.393	0.021	0.021	0.000	0.000	0.000	0.000
82	B	86	TYR	0	-0.084	-0.044	14.540	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	87	PHE	0	0.069	0.022	11.140	0.021	0.021	0.000	0.000	0.000	0.000
84	B	88	ARG	1	0.888	0.946	8.692	-0.107	-0.107	0.000	0.000	0.000	0.000
85	B	89	ILE	0	0.028	0.022	6.747	0.000	0.000	0.000	0.000	0.000	0.000
86	B	90	ILE	0	-0.083	-0.051	7.921	0.090	0.090	0.000	0.000	0.000	0.000
87	B	91	ASP	-1	-0.836	-0.931	9.655	-0.063	-0.063	0.000	0.000	0.000	0.000
88	B	92	MET	0	-0.051	-0.010	8.381	-0.161	-0.161	0.000	0.000	0.000	0.000
89	B	93	THR	0	0.014	0.036	10.694	0.014	0.014	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.018	-0.010	13.137	-0.080	-0.080	0.000	0.000	0.000	0.000
91	B	95	ASN	0	-0.012	-0.011	15.046	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	96	ALA	0	0.043	0.034	15.620	0.009	0.009	0.000	0.000	0.000	0.000
93	B	97	LEU	0	0.025	0.005	10.098	-0.087	-0.087	0.000	0.000	0.000	0.000
94	B	98	ILE	0	0.038	0.028	12.376	0.058	0.058	0.000	0.000	0.000	0.000
95	B	99	GLY	0	-0.007	0.004	11.799	-0.045	-0.045	0.000	0.000	0.000	0.000
96	B	100	TYR	0	-0.035	-0.044	12.815	0.066	0.066	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.793	-0.922	13.878	-0.208	-0.208	0.000	0.000	0.000	0.000
98	B	102	VAL	0	-0.066	-0.020	16.347	0.034	0.034	0.000	0.000	0.000	0.000
99	B	103	ASN	0	0.008	-0.019	18.607	0.003	0.003	0.000	0.000	0.000	0.000
100	B	104	VAL	0	-0.037	-0.015	21.282	0.018	0.018	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.801	-0.891	23.780	-0.074	-0.074	0.000	0.000	0.000	0.000
102	B	106	SER	0	0.064	0.006	26.873	0.005	0.005	0.000	0.000	0.000	0.000
103	B	107	LYS	1	0.858	0.934	29.223	0.050	0.050	0.000	0.000	0.000	0.000
104	B	108	GLY	0	0.040	0.026	27.370	0.007	0.007	0.000	0.000	0.000	0.000
105	B	109	LYS	1	0.885	0.950	27.700	0.054	0.054	0.000	0.000	0.000	0.000
106	B	110	ILE	0	0.023	0.006	23.097	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	111	THR	0	-0.044	-0.026	23.679	0.010	0.010	0.000	0.000	0.000	0.000
108	B	112	LYS	1	0.889	0.960	20.694	0.004	0.004	0.000	0.000	0.000	0.000
109	B	113	VAL	0	0.041	0.025	19.492	0.006	0.006	0.000	0.000	0.000	0.000
110	B	114	ALA	0	-0.021	0.004	17.683	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	115	LEU	0	0.004	-0.004	16.589	0.003	0.003	0.000	0.000	0.000	0.000
112	B	116	LEU	0	-0.004	0.018	16.307	-0.020	-0.020	0.000	0.000	0.000	0.000
113	B	117	MET	0	-0.025	-0.020	13.711	0.004	0.004	0.000	0.000	0.000	0.000
114	B	118	GLY	0	0.039	0.010	16.936	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	119	ARG	1	0.847	0.921	13.234	0.625	0.625	0.000	0.000	0.000	0.000
116	B	120	GLY	0	0.000	-0.007	19.091	0.017	0.017	0.000	0.000	0.000	0.000
117	B	121	ALA	0	0.014	-0.002	22.896	0.013	0.013	0.000	0.000	0.000	0.000
118	B	122	HIS	0	-0.053	-0.035	22.195	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	123	VAL	0	0.008	0.008	22.028	0.001	0.001	0.000	0.000	0.000	0.000
120	B	124	ASN	0	-0.004	0.010	20.303	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	125	GLU	-1	-0.919	-0.957	21.934	-0.065	-0.065	0.000	0.000	0.000	0.000
122	B	126	GLU	-1	-0.841	-0.931	21.115	-0.071	-0.071	0.000	0.000	0.000	0.000
123	B	127	ASP	-1	-0.888	-0.958	17.903	-0.174	-0.174	0.000	0.000	0.000	0.000
124	B	128	ILE	0	-0.011	-0.002	19.435	0.001	0.001	0.000	0.000	0.000	0.000
125	B	129	ALA	0	0.024	0.022	22.016	0.007	0.007	0.000	0.000	0.000	0.000
126	B	130	LYS	1	0.871	0.930	14.418	0.080	0.080	0.000	0.000	0.000	0.000
127	B	131	PHE	0	0.002	0.006	18.214	0.010	0.010	0.000	0.000	0.000	0.000
128	B	132	LYS	1	1.008	0.998	19.174	0.071	0.071	0.000	0.000	0.000	0.000
129	B	133	LYS	1	0.826	0.921	17.504	-0.045	-0.045	0.000	0.000	0.000	0.000
130	B	134	LEU	0	0.004	-0.002	15.021	0.017	0.017	0.000	0.000	0.000	0.000
131	B	135	SER	0	0.028	0.007	18.570	0.005	0.005	0.000	0.000	0.000	0.000
132	B	136	ARG	1	0.984	1.000	21.255	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	137	GLU	-1	-0.871	-0.928	18.695	0.056	0.056	0.000	0.000	0.000	0.000
134	B	138	LYS	1	0.805	0.913	15.673	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	139	GLY	0	-0.024	-0.022	20.998	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	140	ILE	0	-0.114	-0.045	21.471	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	141	PRO	0	0.010	0.010	25.268	0.003	0.003	0.000	0.000	0.000	0.000
138	B	142	GLU	-1	-0.909	-0.957	27.537	-0.040	-0.040	0.000	0.000	0.000	0.000
139	B	143	GLU	-1	-0.878	-0.946	28.588	-0.037	-0.037	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.082	-0.044	27.670	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	145	ILE	0	-0.039	-0.029	24.867	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	146	ILE	0	-0.001	-0.002	26.073	0.005	0.005	0.000	0.000	0.000	0.000
143	B	147	TYR	0	-0.012	0.000	25.849	-0.017	-0.017	0.000	0.000	0.000	0.000
144	B	148	LEU	0	-0.028	-0.025	24.275	0.005	0.005	0.000	0.000	0.000	0.000
145	B	149	GLY	0	-0.001	-0.010	26.055	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	150	ASP	-1	-0.927	-0.967	26.851	-0.111	-0.111	0.000	0.000	0.000	0.000
147	B	151	THR	0	-0.006	0.005	29.652	0.004	0.004	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.842	-0.905	26.043	-0.192	-0.192	0.000	0.000	0.000	0.000
149	B	153	ASN	0	0.005	-0.001	29.238	0.000	0.000	0.000	0.000	0.000	0.000
150	B	155	PRO	0	0.040	0.024	29.667	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	156	ASN	0	0.011	0.012	26.455	-0.015	-0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:5:PRO)