FMO DATABASE

FMODB ID: 7G36K

Calculation Name: 3ONL-C-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ONL

Chain ID: C

ChEMBL ID:

UniProt ID: P47160

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	96
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-671267.148246
FMO2-HF: Nuclear repulsion	633628.368394
FMO2-HF: Total energy	-37638.779853
FMO2-MP2: Total energy	-37750.190643

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(C:3:SER )

Summations of interaction energy for fragment #1(C:3: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.
-9.47	-8.772	12.489	-5.74	-7.447	0.027

Interaction energy analysis for fragmet #1(C:3:SER )

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 : 0.010

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	C	5	LEU	0	0.073	0.079	3.008	-1.948	1.335	0.384	-1.652	-2.015	0.008
4	C	6	ILE	0	0.011	0.003	1.741	-7.910	-11.067	12.080	-3.950	-4.973	0.018
5	C	7	SER	0	-0.070	-0.054	3.526	-1.381	-0.809	0.025	-0.138	-0.459	0.001
6	C	8	TYR	0	0.103	0.034	5.523	0.190	0.190	0.000	0.000	0.000	0.000
7	C	9	GLU	-1	-0.822	-0.946	6.664	0.810	0.810	0.000	0.000	0.000	0.000
8	C	10	SER	0	-0.113	-0.060	7.023	-0.045	-0.045	0.000	0.000	0.000	0.000
9	C	11	ASP	-1	-0.849	-0.917	9.440	-0.291	-0.291	0.000	0.000	0.000	0.000
10	C	12	PHE	0	0.012	0.009	11.208	0.059	0.059	0.000	0.000	0.000	0.000
11	C	13	LYS	1	0.896	0.940	8.612	0.021	0.021	0.000	0.000	0.000	0.000
12	C	14	THR	0	-0.027	-0.013	12.806	0.006	0.006	0.000	0.000	0.000	0.000
13	C	15	THR	0	0.028	0.009	15.344	0.018	0.018	0.000	0.000	0.000	0.000
14	C	16	LEU	0	-0.042	-0.018	16.717	0.022	0.022	0.000	0.000	0.000	0.000
15	C	17	GLU	-1	-0.867	-0.926	17.773	-0.041	-0.041	0.000	0.000	0.000	0.000
16	C	18	GLN	0	-0.017	-0.009	18.639	0.015	0.015	0.000	0.000	0.000	0.000
17	C	19	ALA	0	0.067	0.049	21.378	0.010	0.010	0.000	0.000	0.000	0.000
18	C	20	LYS	1	0.858	0.909	20.985	0.027	0.027	0.000	0.000	0.000	0.000
19	C	21	ALA	0	-0.020	0.002	24.073	0.005	0.005	0.000	0.000	0.000	0.000
20	C	22	SER	0	0.012	-0.005	25.458	0.003	0.003	0.000	0.000	0.000	0.000
21	C	23	LEU	0	-0.035	-0.020	26.390	0.006	0.006	0.000	0.000	0.000	0.000
22	C	24	ALA	0	-0.049	-0.021	28.696	0.005	0.005	0.000	0.000	0.000	0.000
23	C	25	GLU	-1	-0.946	-0.972	28.895	-0.074	-0.074	0.000	0.000	0.000	0.000
24	C	26	ALA	0	0.004	0.007	31.663	0.002	0.002	0.000	0.000	0.000	0.000
25	C	27	PRO	0	-0.026	-0.016	33.446	0.001	0.001	0.000	0.000	0.000	0.000
26	C	28	SER	0	-0.090	-0.034	35.665	0.001	0.001	0.000	0.000	0.000	0.000
27	C	29	GLN	0	0.063	0.063	31.660	0.000	0.000	0.000	0.000	0.000	0.000
28	C	30	PRO	0	0.020	0.005	37.405	0.004	0.004	0.000	0.000	0.000	0.000
29	C	31	LEU	0	0.022	0.007	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	32	SER	0	0.010	0.004	38.672	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	33	GLN	0	0.049	0.018	33.464	0.002	0.002	0.000	0.000	0.000	0.000
32	C	34	ARG	1	0.919	0.963	34.406	0.029	0.029	0.000	0.000	0.000	0.000
33	C	35	ASN	0	-0.007	-0.011	34.165	0.000	0.000	0.000	0.000	0.000	0.000
34	C	36	THR	0	-0.013	0.004	31.092	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	37	THR	0	-0.027	-0.038	29.438	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	38	LEU	0	0.018	0.005	29.261	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	39	LYS	1	0.975	0.995	29.644	0.061	0.061	0.000	0.000	0.000	0.000
38	C	40	HIS	0	-0.002	0.002	22.967	0.006	0.006	0.000	0.000	0.000	0.000
39	C	41	VAL	0	0.029	0.005	25.322	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	42	GLU	-1	-0.979	-0.996	25.046	-0.021	-0.021	0.000	0.000	0.000	0.000
41	C	43	GLN	0	-0.015	0.007	22.569	0.017	0.017	0.000	0.000	0.000	0.000
42	C	44	GLN	0	0.026	0.001	20.427	0.015	0.015	0.000	0.000	0.000	0.000
43	C	45	GLN	0	-0.020	-0.020	20.465	0.015	0.015	0.000	0.000	0.000	0.000
44	C	46	ASP	-1	-0.926	-0.965	21.303	0.006	0.006	0.000	0.000	0.000	0.000
45	C	47	GLU	-1	-0.885	-0.945	17.817	-0.129	-0.129	0.000	0.000	0.000	0.000
46	C	48	LEU	0	-0.052	-0.026	16.302	0.023	0.023	0.000	0.000	0.000	0.000
47	C	49	PHE	0	-0.065	-0.056	16.565	0.047	0.047	0.000	0.000	0.000	0.000
48	C	50	ASP	-1	-0.834	-0.901	17.240	0.047	0.047	0.000	0.000	0.000	0.000
49	C	51	LEU	0	-0.014	-0.012	11.377	0.059	0.059	0.000	0.000	0.000	0.000
50	C	52	LEU	0	-0.089	-0.035	12.372	0.128	0.128	0.000	0.000	0.000	0.000
51	C	53	ASP	-1	-0.900	-0.932	13.790	0.235	0.235	0.000	0.000	0.000	0.000
52	C	54	GLN	0	-0.031	-0.027	11.267	0.047	0.047	0.000	0.000	0.000	0.000
53	C	55	MET	0	-0.045	-0.022	8.527	0.103	0.103	0.000	0.000	0.000	0.000
54	C	56	ASP	-1	-0.872	-0.939	9.899	0.612	0.612	0.000	0.000	0.000	0.000
55	C	57	VAL	0	-0.021	-0.009	11.698	0.033	0.033	0.000	0.000	0.000	0.000
56	C	58	GLU	-1	-0.909	-0.968	5.552	0.916	0.916	0.000	0.000	0.000	0.000
57	C	59	VAL	0	-0.060	-0.021	7.799	0.187	0.187	0.000	0.000	0.000	0.000
58	C	60	ASN	0	-0.085	-0.051	9.198	-0.041	-0.041	0.000	0.000	0.000	0.000
59	C	61	ASN	0	-0.024	-0.005	9.506	-0.081	-0.081	0.000	0.000	0.000	0.000
60	C	62	SER	0	-0.050	-0.017	5.342	0.144	0.144	0.000	0.000	0.000	0.000
61	C	63	ILE	0	0.002	0.020	5.979	-0.028	-0.028	0.000	0.000	0.000	0.000
62	C	64	GLY	0	0.058	0.025	9.109	-0.145	-0.145	0.000	0.000	0.000	0.000
63	C	65	ASP	-1	-0.841	-0.927	12.097	0.337	0.337	0.000	0.000	0.000	0.000
64	C	66	ALA	0	-0.002	-0.011	13.902	0.040	0.040	0.000	0.000	0.000	0.000
65	C	67	SER	0	-0.030	-0.009	16.655	-0.012	-0.012	0.000	0.000	0.000	0.000
66	C	68	GLU	-1	-0.863	-0.931	9.348	0.805	0.805	0.000	0.000	0.000	0.000
67	C	69	ARG	1	0.850	0.905	12.389	-0.455	-0.455	0.000	0.000	0.000	0.000
68	C	70	ALA	0	-0.030	-0.012	13.394	-0.011	-0.011	0.000	0.000	0.000	0.000
69	C	71	THR	0	-0.024	-0.013	13.482	-0.041	-0.041	0.000	0.000	0.000	0.000
70	C	72	TYR	0	-0.018	-0.009	6.063	-0.058	-0.058	0.000	0.000	0.000	0.000
71	C	73	LYS	1	0.888	0.949	12.356	-0.447	-0.447	0.000	0.000	0.000	0.000
72	C	74	ALA	0	-0.033	-0.010	15.315	-0.048	-0.048	0.000	0.000	0.000	0.000
73	C	75	LYS	1	0.917	0.983	9.200	-0.696	-0.696	0.000	0.000	0.000	0.000
74	C	76	LEU	0	0.058	0.035	11.740	-0.058	-0.058	0.000	0.000	0.000	0.000
75	C	77	ARG	1	0.913	0.953	15.124	-0.288	-0.288	0.000	0.000	0.000	0.000
76	C	78	GLU	-1	-0.894	-0.953	18.101	0.091	0.091	0.000	0.000	0.000	0.000
77	C	79	TRP	0	0.068	0.020	10.641	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	80	LYS	1	0.987	1.002	17.730	-0.156	-0.156	0.000	0.000	0.000	0.000
79	C	81	LYS	1	0.807	0.896	19.903	-0.133	-0.133	0.000	0.000	0.000	0.000
80	C	82	THR	0	0.034	0.027	19.917	-0.016	-0.016	0.000	0.000	0.000	0.000
81	C	83	ILE	0	0.041	0.041	17.937	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	84	GLN	0	-0.077	-0.045	22.000	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	85	SER	0	-0.104	-0.078	25.173	-0.006	-0.006	0.000	0.000	0.000	0.000
84	C	86	ASP	-1	-0.828	-0.910	23.591	0.024	0.024	0.000	0.000	0.000	0.000
85	C	87	ILE	0	-0.008	0.001	22.110	-0.010	-0.010	0.000	0.000	0.000	0.000
86	C	88	LYS	1	0.961	0.985	25.468	-0.026	-0.026	0.000	0.000	0.000	0.000
87	C	89	ARG	1	0.905	0.961	27.277	-0.039	-0.039	0.000	0.000	0.000	0.000
88	C	90	PRO	0	-0.005	-0.011	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	91	LEU	0	0.052	0.044	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	92	GLN	0	0.017	0.000	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
91	C	93	SER	0	-0.024	-0.001	32.965	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	94	LEU	0	0.018	-0.025	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	95	VAL	0	-0.040	-0.024	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	96	ASP	-1	-0.922	-0.949	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	97	SER	0	-0.126	-0.074	38.561	0.001	0.001	0.000	0.000	0.000	0.000
96	C	1	NME	0	-0.105	0.000	37.329	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:SER )