FMO DATABASE

FMODB ID: 723RK

Calculation Name: 5C59-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: F

ChEMBL ID:

UniProt ID: Q0TJH0

Base Structure: X-ray

Registration Date: 2023-06-21

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1441081.836826
FMO2-HF: Nuclear repulsion	1381300.429017
FMO2-HF: Total energy	-59781.407809
FMO2-MP2: Total energy	-59956.489975

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(F:14:ASN)

Summations of interaction energy for fragment #1(F:14: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.
-48.718	-47.612	16.074	-8.707	-8.474	0.054

Interaction energy analysis for fragmet #1(F:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.012

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	F	16	ILE	0	0.015	0.012	3.838	-2.712	0.045	-0.031	-1.490	-1.236	-0.003
4	F	17	ASP	-1	-0.799	-0.865	6.380	-0.784	-0.784	0.000	0.000	0.000	0.000
5	F	18	VAL	0	-0.032	-0.025	9.677	-0.049	-0.049	0.000	0.000	0.000	0.000
6	F	19	TYR	0	-0.056	-0.042	11.965	0.220	0.220	0.000	0.000	0.000	0.000
7	F	20	PRO	0	-0.031	-0.001	16.194	-0.003	-0.003	0.000	0.000	0.000	0.000
8	F	21	GLY	0	0.132	0.076	19.836	-0.010	-0.010	0.000	0.000	0.000	0.000
9	F	22	ASN	0	-0.090	-0.058	20.208	0.000	0.000	0.000	0.000	0.000	0.000
10	F	23	ASP	-1	-0.848	-0.946	17.725	-0.793	-0.793	0.000	0.000	0.000	0.000
11	F	24	PHE	0	-0.075	-0.038	13.040	0.025	0.025	0.000	0.000	0.000	0.000
12	F	25	GLY	0	-0.038	-0.014	19.096	0.042	0.042	0.000	0.000	0.000	0.000
13	F	26	ASP	-1	-0.866	-0.906	22.105	-0.319	-0.319	0.000	0.000	0.000	0.000
14	F	27	ASP	-1	-0.822	-0.942	22.175	-0.257	-0.257	0.000	0.000	0.000	0.000
15	F	28	ASP	-1	-0.857	-0.912	22.676	-0.322	-0.322	0.000	0.000	0.000	0.000
16	F	29	PRO	0	0.009	-0.006	25.615	0.020	0.020	0.000	0.000	0.000	0.000
17	F	30	GLN	0	-0.113	-0.046	27.479	0.029	0.029	0.000	0.000	0.000	0.000
18	F	31	TYR	0	0.006	-0.016	26.282	-0.013	-0.013	0.000	0.000	0.000	0.000
19	F	32	GLN	0	-0.025	-0.016	21.991	0.051	0.051	0.000	0.000	0.000	0.000
20	F	33	GLN	0	-0.036	-0.040	25.438	0.039	0.039	0.000	0.000	0.000	0.000
21	F	34	ALA	0	0.014	0.018	21.903	0.013	0.013	0.000	0.000	0.000	0.000
22	F	35	LEU	0	0.009	0.026	16.881	-0.008	-0.008	0.000	0.000	0.000	0.000
23	F	36	LYS	1	0.876	0.926	21.023	0.086	0.086	0.000	0.000	0.000	0.000
24	F	37	TYR	0	0.040	-0.005	20.752	0.001	0.001	0.000	0.000	0.000	0.000
25	F	38	ASP	-1	-0.865	-0.929	20.870	0.037	0.037	0.000	0.000	0.000	0.000
26	F	39	ASP	-1	-0.818	-0.906	19.040	-0.098	-0.098	0.000	0.000	0.000	0.000
27	F	40	LEU	0	0.018	0.013	15.183	-0.010	-0.010	0.000	0.000	0.000	0.000
28	F	41	ILE	0	-0.031	-0.016	16.636	0.072	0.072	0.000	0.000	0.000	0.000
29	F	42	ALA	0	-0.031	-0.016	18.122	0.062	0.062	0.000	0.000	0.000	0.000
30	F	43	ILE	0	0.001	0.007	12.486	0.014	0.014	0.000	0.000	0.000	0.000
31	F	44	GLN	0	-0.031	-0.030	13.961	0.081	0.081	0.000	0.000	0.000	0.000
32	F	45	LYS	1	0.898	0.961	14.990	-0.167	-0.167	0.000	0.000	0.000	0.000
33	F	46	GLN	0	-0.045	-0.025	14.220	-0.060	-0.060	0.000	0.000	0.000	0.000
34	F	47	PRO	0	0.004	-0.017	13.418	0.099	0.099	0.000	0.000	0.000	0.000
35	F	48	TRP	0	-0.026	0.000	7.651	0.247	0.247	0.000	0.000	0.000	0.000
36	F	49	VAL	0	-0.026	0.008	8.265	0.277	0.277	0.000	0.000	0.000	0.000
37	F	50	ALA	0	-0.046	-0.016	6.692	0.312	0.312	0.000	0.000	0.000	0.000
38	F	51	SER	0	-0.027	-0.044	8.510	-0.401	-0.401	0.000	0.000	0.000	0.000
39	F	52	ALA	0	0.046	0.022	9.504	-0.179	-0.179	0.000	0.000	0.000	0.000
40	F	53	THR	0	-0.030	-0.002	11.107	0.107	0.107	0.000	0.000	0.000	0.000
41	F	54	PRO	0	0.007	0.007	12.857	-0.180	-0.180	0.000	0.000	0.000	0.000
42	F	55	ALA	0	0.023	0.023	15.454	0.065	0.065	0.000	0.000	0.000	0.000
43	F	56	VAL	0	0.007	0.004	17.177	-0.035	-0.035	0.000	0.000	0.000	0.000
44	F	57	SER	0	0.032	-0.009	20.807	-0.012	-0.012	0.000	0.000	0.000	0.000
45	F	58	GLN	0	-0.027	-0.002	24.005	0.017	0.017	0.000	0.000	0.000	0.000
46	F	59	ASN	0	-0.017	-0.004	27.401	-0.024	-0.024	0.000	0.000	0.000	0.000
47	F	60	LEU	0	-0.007	-0.010	28.668	0.015	0.015	0.000	0.000	0.000	0.000
48	F	61	ARG	1	0.854	0.899	32.710	-0.006	-0.006	0.000	0.000	0.000	0.000
49	F	62	LEU	0	0.003	0.026	31.707	0.006	0.006	0.000	0.000	0.000	0.000
50	F	63	ARG	1	0.897	0.943	35.687	0.006	0.006	0.000	0.000	0.000	0.000
51	F	64	TYR	0	-0.014	-0.039	37.814	0.001	0.001	0.000	0.000	0.000	0.000
52	F	65	ASN	0	0.023	0.018	40.065	0.002	0.002	0.000	0.000	0.000	0.000
53	F	66	ASN	0	-0.041	-0.027	43.649	0.000	0.000	0.000	0.000	0.000	0.000
54	F	67	VAL	0	0.024	0.030	41.740	0.000	0.000	0.000	0.000	0.000	0.000
55	F	68	ASP	-1	-0.872	-0.940	40.254	-0.010	-0.010	0.000	0.000	0.000	0.000
56	F	69	VAL	0	0.009	0.023	37.489	-0.003	-0.003	0.000	0.000	0.000	0.000
57	F	70	ALA	0	-0.002	0.009	36.713	0.005	0.005	0.000	0.000	0.000	0.000
58	F	71	ALA	0	0.020	-0.008	32.774	-0.009	-0.009	0.000	0.000	0.000	0.000
59	F	72	SER	0	0.023	0.020	28.212	0.004	0.004	0.000	0.000	0.000	0.000
60	F	73	ALA	0	-0.003	0.010	26.587	-0.016	-0.016	0.000	0.000	0.000	0.000
61	F	74	ASN	0	-0.012	0.000	22.834	-0.002	-0.002	0.000	0.000	0.000	0.000
62	F	75	GLY	0	0.038	0.021	20.268	-0.008	-0.008	0.000	0.000	0.000	0.000
63	F	76	VAL	0	0.005	0.020	17.617	-0.025	-0.025	0.000	0.000	0.000	0.000
64	F	77	SER	0	0.045	0.007	12.874	0.121	0.121	0.000	0.000	0.000	0.000
65	F	78	GLY	0	0.005	-0.005	15.529	0.021	0.021	0.000	0.000	0.000	0.000
66	F	79	ASP	-1	-0.844	-0.923	14.180	-0.756	-0.756	0.000	0.000	0.000	0.000
67	F	80	TYR	0	-0.005	-0.004	16.351	-0.017	-0.017	0.000	0.000	0.000	0.000
68	F	81	PHE	0	0.062	0.006	17.898	0.000	0.000	0.000	0.000	0.000	0.000
69	F	82	ASN	0	-0.049	-0.022	17.599	0.067	0.067	0.000	0.000	0.000	0.000
70	F	83	VAL	0	-0.033	0.005	14.473	-0.010	-0.010	0.000	0.000	0.000	0.000
71	F	84	TYR	0	-0.037	-0.030	17.437	-0.009	-0.009	0.000	0.000	0.000	0.000
72	F	85	GLY	0	0.011	0.017	20.744	0.044	0.044	0.000	0.000	0.000	0.000
73	F	86	MET	0	-0.078	-0.025	22.169	0.049	0.049	0.000	0.000	0.000	0.000
74	F	87	THR	0	-0.016	-0.004	24.693	-0.008	-0.008	0.000	0.000	0.000	0.000
75	F	88	PHE	0	-0.004	-0.018	23.491	0.011	0.011	0.000	0.000	0.000	0.000
76	F	89	SER	0	-0.060	-0.022	28.935	0.008	0.008	0.000	0.000	0.000	0.000
77	F	90	GLH	0	-0.023	-0.068	31.434	0.016	0.016	0.000	0.000	0.000	0.000
78	F	91	GLY	0	0.021	0.039	30.146	-0.007	-0.007	0.000	0.000	0.000	0.000
79	F	92	ASN	0	0.003	0.009	25.627	-0.016	-0.016	0.000	0.000	0.000	0.000
80	F	93	THR	0	0.037	0.019	20.479	0.023	0.023	0.000	0.000	0.000	0.000
81	F	94	PHE	0	-0.021	-0.016	19.621	0.030	0.030	0.000	0.000	0.000	0.000
82	F	95	ASN	0	0.002	0.001	20.067	-0.065	-0.065	0.000	0.000	0.000	0.000
83	F	96	GLN	0	0.035	-0.002	13.166	0.091	0.091	0.000	0.000	0.000	0.000
84	F	97	GLU	-1	-0.840	-0.933	17.609	0.019	0.019	0.000	0.000	0.000	0.000
85	F	98	GLN	0	0.034	0.010	20.512	0.020	0.020	0.000	0.000	0.000	0.000
86	F	99	LEU	0	-0.017	0.002	15.086	0.025	0.025	0.000	0.000	0.000	0.000
87	F	100	ASN	0	-0.040	-0.013	14.075	0.059	0.059	0.000	0.000	0.000	0.000
88	F	101	GLY	0	0.018	0.020	17.446	0.057	0.057	0.000	0.000	0.000	0.000
89	F	102	ARG	1	0.891	0.957	20.056	-0.218	-0.218	0.000	0.000	0.000	0.000
90	F	103	ALA	0	0.028	0.028	21.455	-0.008	-0.008	0.000	0.000	0.000	0.000
91	F	104	GLN	0	0.014	0.011	23.932	-0.007	-0.007	0.000	0.000	0.000	0.000
92	F	105	VAL	0	-0.035	-0.008	24.441	-0.001	-0.001	0.000	0.000	0.000	0.000
93	F	106	VAL	0	0.003	-0.011	25.800	-0.003	-0.003	0.000	0.000	0.000	0.000
94	F	107	VAL	0	0.014	0.024	25.217	0.002	0.002	0.000	0.000	0.000	0.000
95	F	108	LEU	0	-0.012	-0.005	27.718	0.002	0.002	0.000	0.000	0.000	0.000
96	F	109	ASP	-1	-0.638	-0.777	29.678	-0.150	-0.150	0.000	0.000	0.000	0.000
97	F	110	SER	0	0.044	-0.008	30.909	0.011	0.011	0.000	0.000	0.000	0.000
98	F	111	ASN	0	-0.044	-0.027	33.025	0.017	0.017	0.000	0.000	0.000	0.000
99	F	112	THR	0	0.032	-0.003	33.111	0.015	0.015	0.000	0.000	0.000	0.000
100	F	113	ARG	1	0.869	0.934	35.049	0.114	0.114	0.000	0.000	0.000	0.000
101	F	114	ARG	1	0.860	0.917	36.709	0.112	0.112	0.000	0.000	0.000	0.000
102	F	115	GLN	0	0.021	0.010	39.042	0.000	0.000	0.000	0.000	0.000	0.000
103	F	116	LEU	0	-0.003	0.005	35.882	0.007	0.007	0.000	0.000	0.000	0.000
104	F	117	PHE	0	0.026	0.020	36.238	0.005	0.005	0.000	0.000	0.000	0.000
105	F	118	PRO	0	-0.056	-0.034	41.286	0.000	0.000	0.000	0.000	0.000	0.000
106	F	119	HIS	0	-0.038	-0.013	41.968	-0.009	-0.009	0.000	0.000	0.000	0.000
107	F	120	LYS	1	0.895	0.943	41.740	0.051	0.051	0.000	0.000	0.000	0.000
108	F	121	ALA	0	-0.018	-0.011	42.057	-0.006	-0.006	0.000	0.000	0.000	0.000
109	F	122	ASP	-1	-0.777	-0.860	36.898	-0.107	-0.107	0.000	0.000	0.000	0.000
110	F	123	VAL	0	-0.010	-0.012	34.887	0.008	0.008	0.000	0.000	0.000	0.000
111	F	124	VAL	0	-0.037	-0.009	32.290	0.005	0.005	0.000	0.000	0.000	0.000
112	F	125	GLY	0	-0.003	0.008	33.826	0.005	0.005	0.000	0.000	0.000	0.000
113	F	126	GLU	-1	-0.841	-0.883	35.230	-0.027	-0.027	0.000	0.000	0.000	0.000
114	F	127	VAL	0	-0.042	-0.028	34.349	-0.001	-0.001	0.000	0.000	0.000	0.000
115	F	128	ILE	0	-0.005	0.009	32.146	0.002	0.002	0.000	0.000	0.000	0.000
116	F	129	LEU	0	-0.027	-0.023	34.318	0.007	0.007	0.000	0.000	0.000	0.000
117	F	130	VAL	0	0.049	0.016	28.630	-0.007	-0.007	0.000	0.000	0.000	0.000
118	F	131	GLY	0	0.019	0.008	31.666	0.013	0.013	0.000	0.000	0.000	0.000
119	F	132	ASN	0	-0.055	-0.032	32.586	0.002	0.002	0.000	0.000	0.000	0.000
120	F	133	MET	0	0.004	0.027	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
121	F	134	PRO	0	-0.023	-0.011	32.017	-0.013	-0.013	0.000	0.000	0.000	0.000
122	F	135	ALA	0	0.027	0.011	29.308	0.007	0.007	0.000	0.000	0.000	0.000
123	F	136	ARG	1	0.872	0.935	30.180	0.014	0.014	0.000	0.000	0.000	0.000
124	F	137	VAL	0	0.015	0.010	29.794	-0.008	-0.008	0.000	0.000	0.000	0.000
125	F	138	ILE	0	0.002	-0.010	24.897	0.007	0.007	0.000	0.000	0.000	0.000
126	F	139	GLY	0	0.022	0.014	28.682	-0.013	-0.013	0.000	0.000	0.000	0.000
127	F	140	VAL	0	-0.141	-0.075	29.627	0.015	0.015	0.000	0.000	0.000	0.000
128	F	141	ALA	0	0.074	0.043	27.003	-0.011	-0.011	0.000	0.000	0.000	0.000
129	F	154	LEU	0	-0.034	-0.009	31.664	0.001	0.001	0.000	0.000	0.000	0.000
130	F	155	ARG	1	0.766	0.853	24.749	0.266	0.266	0.000	0.000	0.000	0.000
131	F	156	VAL	0	-0.022	-0.008	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
132	F	157	TRP	0	0.066	0.022	22.698	0.016	0.016	0.000	0.000	0.000	0.000
133	F	158	LEU	0	-0.020	-0.030	23.158	0.017	0.017	0.000	0.000	0.000	0.000
134	F	159	PRO	0	0.040	0.034	19.300	-0.029	-0.029	0.000	0.000	0.000	0.000
135	F	160	TYR	0	0.034	0.003	12.918	0.079	0.079	0.000	0.000	0.000	0.000
136	F	161	SER	0	-0.065	-0.047	16.603	0.038	0.038	0.000	0.000	0.000	0.000
137	F	162	THR	0	-0.059	-0.046	18.040	0.045	0.045	0.000	0.000	0.000	0.000
138	F	163	MET	0	-0.036	0.003	20.139	0.016	0.016	0.000	0.000	0.000	0.000
139	F	173	LEU	0	-0.048	-0.026	18.479	0.031	0.031	0.000	0.000	0.000	0.000
140	F	174	ASN	0	-0.088	-0.058	18.820	-0.069	-0.069	0.000	0.000	0.000	0.000
141	F	175	SER	0	0.044	0.013	14.119	-0.081	-0.081	0.000	0.000	0.000	0.000
142	F	176	ILE	0	-0.031	-0.013	12.529	0.181	0.181	0.000	0.000	0.000	0.000
143	F	177	THR	0	0.003	0.007	7.797	-0.140	-0.140	0.000	0.000	0.000	0.000
144	F	178	VAL	0	-0.017	-0.021	8.243	0.610	0.610	0.000	0.000	0.000	0.000
145	F	179	ARG	1	0.923	0.986	1.857	-38.728	-40.889	12.640	-5.317	-5.161	0.073
146	F	205	ASP	-1	-0.938	-0.985	21.671	-0.320	-0.320	0.000	0.000	0.000	0.000
147	F	206	PHE	0	-0.025	-0.008	15.379	-0.005	-0.005	0.000	0.000	0.000	0.000
148	F	207	PHE	0	0.003	0.035	15.333	-0.026	-0.026	0.000	0.000	0.000	0.000
149	F	208	THR	0	-0.031	-0.025	10.270	-0.031	-0.031	0.000	0.000	0.000	0.000
150	F	209	TRP	0	0.016	0.003	9.036	0.046	0.046	0.000	0.000	0.000	0.000
151	F	210	ASN	0	-0.018	-0.007	3.418	-3.151	-2.626	0.015	-0.312	-0.229	-0.002
152	F	211	MET	0	-0.031	-0.007	2.033	-2.525	-2.540	3.450	-1.588	-1.848	-0.014

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Interactive mode: IFIE and PIEDA for fragment #1(F:14:ASN)