FMO DATABASE

FMODB ID: 3917L

Calculation Name: 2OE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OE0

Chain ID: A

ChEMBL ID:

UniProt ID: P25372

Base Structure: X-ray

Registration Date: 2023-09-20

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-843853.751935
FMO2-HF: Nuclear repulsion	801454.472002
FMO2-HF: Total energy	-42399.279933
FMO2-MP2: Total energy	-42519.607103

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:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-6.61	0.161	3.717	-4.462	-6.027	0.01

Interaction energy analysis for fragmet #1(A:-1:SER)

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 : 0.039

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	1	TYR	0	0.060	0.027	3.913	1.027	3.793	-0.012	-1.635	-1.120	0.006
4	A	2	THR	0	-0.026	-0.018	5.719	0.406	0.406	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.001	-0.002	2.143	-2.143	-1.722	2.096	-1.068	-1.448	-0.002
6	A	4	ILE	0	-0.019	0.020	3.318	-0.369	0.386	0.054	-0.226	-0.583	0.001
7	A	5	THR	0	0.043	0.011	5.067	-1.005	-0.962	-0.001	-0.002	-0.040	0.000
8	A	6	LYS	1	0.825	0.889	8.516	-0.561	-0.561	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.033	-0.013	11.469	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	8	THR	0	-0.009	-0.015	14.236	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	9	ASN	0	0.026	0.007	17.374	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	10	LEU	0	0.033	0.019	19.222	0.022	0.022	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.031	-0.009	21.253	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.826	-0.902	13.863	0.547	0.547	0.000	0.000	0.000	0.000
15	A	13	PHE	0	0.029	0.006	16.488	0.011	0.011	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.891	0.926	17.555	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.081	-0.041	18.978	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.049	0.020	11.164	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.018	-0.003	14.945	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.868	0.945	16.968	-0.186	-0.186	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.065	-0.025	15.082	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.039	-0.030	11.137	0.031	0.031	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.837	-0.915	14.015	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.859	0.942	13.117	0.160	0.160	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.026	-0.004	11.166	0.015	0.015	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.005	0.007	10.241	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.019	-0.001	10.806	0.147	0.147	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.891	-0.959	11.732	0.182	0.182	0.000	0.000	0.000	0.000
29	A	27	PHE	0	0.006	0.003	13.456	0.080	0.080	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.012	-0.014	13.082	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.087	0.042	17.091	0.008	0.008	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.012	-0.012	16.889	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	31	TRP	0	-0.036	-0.032	18.828	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	32	CYS	0	0.017	0.040	16.478	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.015	0.004	19.890	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.017	-0.012	20.261	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.878	0.950	15.579	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.015	0.002	15.937	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	38	MET	0	0.049	0.040	14.242	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.018	0.023	11.247	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.023	0.006	10.261	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	41	HIS	0	0.007	0.013	11.058	-0.266	-0.266	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.063	0.030	8.395	-0.149	-0.149	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.015	-0.015	5.716	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.843	0.913	5.974	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.002	0.004	7.790	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.032	-0.012	2.266	-2.124	-0.656	1.488	-1.047	-1.911	0.005
48	A	47	GLN	0	-0.085	-0.048	2.800	-0.790	0.431	0.093	-0.478	-0.836	0.000
49	A	48	ALA	0	-0.033	-0.008	4.823	0.544	0.641	-0.001	-0.006	-0.089	0.000
50	A	49	TYR	0	-0.042	-0.036	7.478	0.270	0.270	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.021	0.007	5.522	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.889	-0.932	6.809	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.000	0.000	8.932	0.146	0.146	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.859	0.945	6.955	-0.970	-0.970	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.043	0.006	5.500	0.087	0.087	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.054	-0.027	6.663	0.559	0.559	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.829	0.916	8.171	-1.499	-1.499	0.000	0.000	0.000	0.000
58	A	57	CYS	0	-0.012	0.001	11.325	0.013	0.013	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.780	-0.888	14.836	0.193	0.193	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.024	-0.018	17.213	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.857	-0.918	20.553	0.118	0.118	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.887	-0.912	17.286	0.365	0.365	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.030	-0.022	18.898	0.018	0.018	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.045	0.024	20.975	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.855	-0.934	22.701	0.197	0.197	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.002	-0.019	17.927	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.008	0.002	21.119	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.831	0.897	21.897	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.796	-0.887	23.301	0.137	0.137	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.021	0.008	20.284	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.851	-0.897	22.797	0.063	0.063	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.059	-0.029	20.383	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.011	-0.008	23.541	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.014	0.013	24.528	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	MET	0	0.008	0.031	20.720	0.020	0.020	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.003	-0.031	16.768	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.033	-0.033	17.976	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	77	PHE	0	0.014	0.008	12.991	0.027	0.027	0.000	0.000	0.000	0.000
79	A	78	VAL	0	0.009	0.004	16.366	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.011	-0.002	14.976	0.025	0.025	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.015	-0.006	15.743	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.848	0.910	16.114	0.012	0.012	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.852	-0.923	18.195	0.007	0.007	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.003	0.019	18.318	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.025	-0.019	19.567	0.016	0.016	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.002	-0.013	17.856	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.012	-0.010	19.442	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.006	0.009	20.741	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.820	0.910	19.937	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.003	0.016	18.028	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.005	-0.007	19.380	0.018	0.018	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.039	0.027	20.993	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.015	-0.032	18.731	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.014	0.006	19.346	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.041	0.002	15.837	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	THR	0	0.011	0.012	16.850	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.005	0.006	19.382	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.008	0.007	13.135	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.794	-0.872	13.865	-0.399	-0.399	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.927	0.973	15.531	0.103	0.103	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.016	0.000	18.138	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	ILE	0	-0.007	-0.013	11.390	0.015	0.015	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.807	0.901	14.905	0.334	0.334	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.893	-0.954	16.830	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.096	-0.032	13.847	0.046	0.046	0.000	0.000	0.000	0.000

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