FMO DATABASE

FMODB ID: 6Y46Z

Calculation Name: 2FNJ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FNJ

Chain ID: C

ChEMBL ID:

UniProt ID: P62869

Base Structure: X-ray

Registration Date: 2023-09-23

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-601191.39625
FMO2-HF: Nuclear repulsion	565448.798548
FMO2-HF: Total energy	-35742.597702
FMO2-MP2: Total energy	-35843.844943

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:17:MET)

Summations of interaction energy for fragment #1(C:17:MET)

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.
-3.71	1.657	0.116	-2.352	-3.129	0.003

Interaction energy analysis for fragmet #1(C:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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

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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	19	VAL	0	0.004	0.009	3.751	0.056	2.266	-0.017	-1.171	-1.021	0.002
4	C	20	LYS	1	0.782	0.885	6.538	-0.428	-0.428	0.000	0.000	0.000	0.000
5	C	21	LEU	0	-0.022	-0.014	10.239	-0.023	-0.023	0.000	0.000	0.000	0.000
6	C	22	ILE	0	0.009	-0.003	13.020	0.011	0.011	0.000	0.000	0.000	0.000
7	C	23	SER	0	-0.024	-0.044	16.410	-0.011	-0.011	0.000	0.000	0.000	0.000
8	C	24	SER	0	0.016	0.004	19.682	0.007	0.007	0.000	0.000	0.000	0.000
9	C	25	ASP	-1	-0.788	-0.842	22.600	0.100	0.100	0.000	0.000	0.000	0.000
10	C	26	GLY	0	-0.001	0.002	20.887	0.001	0.001	0.000	0.000	0.000	0.000
11	C	27	HIS	0	-0.061	-0.018	17.926	0.014	0.014	0.000	0.000	0.000	0.000
12	C	28	GLU	-1	-0.839	-0.913	13.822	0.272	0.272	0.000	0.000	0.000	0.000
13	C	29	PHE	0	-0.011	-0.017	12.597	0.011	0.011	0.000	0.000	0.000	0.000
14	C	30	ILE	0	0.010	0.011	6.483	-0.019	-0.019	0.000	0.000	0.000	0.000
15	C	31	VAL	0	0.005	0.000	7.349	0.067	0.067	0.000	0.000	0.000	0.000
16	C	32	LYS	1	0.964	0.981	3.580	-4.054	-3.148	0.089	-0.256	-0.739	0.001
17	C	33	ARG	1	1.009	0.986	3.193	0.243	1.828	0.038	-0.764	-0.859	0.001
18	C	34	GLU	-1	-0.900	-0.967	3.893	-0.709	-0.043	0.006	-0.161	-0.510	-0.001
19	C	35	HIS	0	-0.044	-0.027	6.921	0.274	0.274	0.000	0.000	0.000	0.000
20	C	36	ALA	0	0.072	0.045	8.373	0.023	0.023	0.000	0.000	0.000	0.000
21	C	37	LEU	0	-0.075	-0.030	8.139	0.045	0.045	0.000	0.000	0.000	0.000
22	C	38	THR	0	-0.058	-0.034	10.900	0.031	0.031	0.000	0.000	0.000	0.000
23	C	39	SER	0	-0.074	-0.041	13.557	0.015	0.015	0.000	0.000	0.000	0.000
24	C	40	GLY	0	0.051	0.029	14.413	-0.030	-0.030	0.000	0.000	0.000	0.000
25	C	41	THR	0	-0.018	-0.037	16.228	-0.015	-0.015	0.000	0.000	0.000	0.000
26	C	42	ILE	0	0.023	0.007	10.764	0.000	0.000	0.000	0.000	0.000	0.000
27	C	43	LYS	1	0.938	0.973	11.451	0.208	0.208	0.000	0.000	0.000	0.000
28	C	44	ALA	0	-0.006	0.003	12.527	-0.019	-0.019	0.000	0.000	0.000	0.000
29	C	45	MET	0	-0.027	-0.017	13.796	0.008	0.008	0.000	0.000	0.000	0.000
30	C	46	LEU	0	-0.072	-0.032	7.371	0.012	0.012	0.000	0.000	0.000	0.000
31	C	47	SER	0	-0.103	-0.036	10.331	-0.033	-0.033	0.000	0.000	0.000	0.000
32	C	48	GLY	0	0.023	0.024	12.668	0.021	0.021	0.000	0.000	0.000	0.000
33	C	49	PRO	0	-0.048	-0.028	15.697	-0.017	-0.017	0.000	0.000	0.000	0.000
34	C	58	ASN	0	0.026	0.008	6.749	0.131	0.131	0.000	0.000	0.000	0.000
35	C	59	GLU	-1	-0.893	-0.960	8.441	0.342	0.342	0.000	0.000	0.000	0.000
36	C	60	VAL	0	0.001	0.005	10.868	-0.047	-0.047	0.000	0.000	0.000	0.000
37	C	61	ASN	0	-0.037	-0.012	13.494	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	62	PHE	0	0.017	-0.001	14.787	-0.018	-0.018	0.000	0.000	0.000	0.000
39	C	63	ARG	1	0.966	0.969	19.675	-0.070	-0.070	0.000	0.000	0.000	0.000
40	C	64	GLU	-1	-0.900	-0.954	23.329	0.051	0.051	0.000	0.000	0.000	0.000
41	C	65	ILE	0	-0.022	0.009	19.686	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	66	PRO	0	0.065	0.052	21.781	0.009	0.009	0.000	0.000	0.000	0.000
43	C	67	SER	0	-0.001	-0.042	20.119	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	68	HIS	0	-0.051	-0.030	20.412	0.011	0.011	0.000	0.000	0.000	0.000
45	C	69	VAL	0	0.028	0.017	22.113	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	70	LEU	0	0.002	-0.007	15.608	0.000	0.000	0.000	0.000	0.000	0.000
47	C	71	SER	0	-0.008	-0.008	16.685	0.004	0.004	0.000	0.000	0.000	0.000
48	C	72	LYS	1	0.901	0.931	17.069	-0.077	-0.077	0.000	0.000	0.000	0.000
49	C	73	VAL	0	0.043	0.020	16.288	0.003	0.003	0.000	0.000	0.000	0.000
50	C	74	CYS	0	-0.042	-0.009	12.890	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	75	MET	0	-0.045	-0.021	13.859	0.024	0.024	0.000	0.000	0.000	0.000
52	C	76	TYR	0	0.039	0.019	16.100	0.009	0.009	0.000	0.000	0.000	0.000
53	C	77	PHE	0	0.022	0.004	12.167	-0.006	-0.006	0.000	0.000	0.000	0.000
54	C	78	THR	0	-0.056	-0.028	11.770	0.043	0.043	0.000	0.000	0.000	0.000
55	C	79	TYR	0	-0.049	-0.035	13.125	0.010	0.010	0.000	0.000	0.000	0.000
56	C	80	LYS	1	0.949	0.971	15.746	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	81	VAL	0	0.014	0.022	10.148	-0.020	-0.020	0.000	0.000	0.000	0.000
58	C	82	ARG	1	0.889	0.950	13.541	-0.137	-0.137	0.000	0.000	0.000	0.000
59	C	83	TYR	0	0.007	-0.015	14.564	-0.020	-0.020	0.000	0.000	0.000	0.000
60	C	84	THR	0	-0.014	0.004	16.420	-0.023	-0.023	0.000	0.000	0.000	0.000
61	C	85	ASN	0	-0.101	-0.049	13.666	-0.052	-0.052	0.000	0.000	0.000	0.000
62	C	86	SER	0	0.011	-0.020	16.159	0.010	0.010	0.000	0.000	0.000	0.000
63	C	87	SER	0	0.014	0.012	18.921	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	88	THR	0	-0.051	-0.004	21.359	0.001	0.001	0.000	0.000	0.000	0.000
65	C	89	GLU	-1	-0.911	-0.962	23.237	0.027	0.027	0.000	0.000	0.000	0.000
66	C	90	ILE	0	-0.039	-0.011	21.756	0.008	0.008	0.000	0.000	0.000	0.000
67	C	91	PRO	0	-0.001	0.017	21.913	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	92	GLU	-1	-0.891	-0.945	24.298	0.043	0.043	0.000	0.000	0.000	0.000
69	C	93	PHE	0	-0.034	-0.012	19.278	0.009	0.009	0.000	0.000	0.000	0.000
70	C	94	PRO	0	0.021	0.014	23.011	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	95	ILE	0	-0.001	-0.010	24.601	0.007	0.007	0.000	0.000	0.000	0.000
72	C	96	ALA	0	0.004	0.021	26.951	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	97	PRO	0	0.049	0.003	29.496	0.000	0.000	0.000	0.000	0.000	0.000
74	C	98	GLU	-1	-0.906	-0.959	30.979	0.043	0.043	0.000	0.000	0.000	0.000
75	C	99	ILE	0	-0.007	0.007	24.392	0.000	0.000	0.000	0.000	0.000	0.000
76	C	100	ALA	0	0.004	0.006	27.961	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	101	LEU	0	0.014	0.014	29.031	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	102	GLU	-1	-0.795	-0.899	27.072	0.052	0.052	0.000	0.000	0.000	0.000
79	C	103	LEU	0	-0.014	-0.025	21.917	0.001	0.001	0.000	0.000	0.000	0.000
80	C	104	LEU	0	-0.013	0.014	24.692	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	105	MET	0	-0.017	-0.012	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	106	ALA	0	0.012	0.010	21.708	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	107	ALA	0	0.009	-0.006	21.569	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	108	ASN	0	-0.009	-0.014	22.212	-0.008	-0.008	0.000	0.000	0.000	0.000
85	C	109	PHE	0	-0.042	-0.006	19.720	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	110	LEU	0	-0.026	-0.007	16.677	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	111	ASP	-1	-0.868	-0.904	18.257	-0.045	-0.045	0.000	0.000	0.000	0.000
88	C	112	CYS	0	-0.004	0.007	17.751	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:17:MET)