FMO DATABASE

FMODB ID: LZM29

Calculation Name: 5C59-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: G

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1479776.088755
FMO2-HF: Nuclear repulsion	1418699.776829
FMO2-HF: Total energy	-61076.311926
FMO2-MP2: Total energy	-61256.209063

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(G:14:ASN)

Summations of interaction energy for fragment #1(G: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.
-21	-13.276	1.761	-4.174	-5.31	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / 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	G	16	ILE	0	-0.014	0.002	3.818	-4.718	-1.986	0.004	-1.452	-1.284	0.003
4	G	17	ASP	-1	-0.791	-0.854	6.385	2.288	2.288	0.000	0.000	0.000	0.000
5	G	18	VAL	0	-0.039	-0.029	9.870	-0.341	-0.341	0.000	0.000	0.000	0.000
6	G	19	TYR	0	-0.038	-0.034	11.781	0.039	0.039	0.000	0.000	0.000	0.000
7	G	20	PRO	0	-0.026	-0.010	16.312	-0.062	-0.062	0.000	0.000	0.000	0.000
8	G	21	GLY	0	0.087	0.043	19.761	0.014	0.014	0.000	0.000	0.000	0.000
9	G	22	ASN	0	-0.135	-0.096	19.805	-0.014	-0.014	0.000	0.000	0.000	0.000
10	G	23	ASP	-1	-0.867	-0.960	17.628	0.004	0.004	0.000	0.000	0.000	0.000
11	G	24	PHE	0	0.001	-0.004	12.800	0.039	0.039	0.000	0.000	0.000	0.000
12	G	25	GLY	0	-0.041	-0.012	18.831	-0.027	-0.027	0.000	0.000	0.000	0.000
13	G	26	ASP	-1	-0.863	-0.917	21.620	0.108	0.108	0.000	0.000	0.000	0.000
14	G	27	ASP	-1	-0.938	-0.977	23.448	0.146	0.146	0.000	0.000	0.000	0.000
15	G	28	ASP	-1	-0.901	-0.936	25.744	0.109	0.109	0.000	0.000	0.000	0.000
16	G	29	PRO	0	-0.033	0.003	26.057	0.012	0.012	0.000	0.000	0.000	0.000
17	G	30	GLN	0	-0.092	-0.063	23.788	-0.016	-0.016	0.000	0.000	0.000	0.000
18	G	31	TYR	0	0.021	0.012	26.593	0.013	0.013	0.000	0.000	0.000	0.000
19	G	32	GLN	0	0.020	-0.012	27.529	0.006	0.006	0.000	0.000	0.000	0.000
20	G	33	GLN	0	-0.066	-0.023	24.898	-0.006	-0.006	0.000	0.000	0.000	0.000
21	G	34	ALA	0	0.008	0.020	23.046	-0.002	-0.002	0.000	0.000	0.000	0.000
22	G	35	LEU	0	-0.012	-0.009	17.056	-0.004	-0.004	0.000	0.000	0.000	0.000
23	G	36	LYS	1	0.840	0.927	21.250	-0.186	-0.186	0.000	0.000	0.000	0.000
24	G	37	TYR	0	0.028	-0.011	20.845	0.033	0.033	0.000	0.000	0.000	0.000
25	G	38	ASP	-1	-0.833	-0.902	20.815	0.176	0.176	0.000	0.000	0.000	0.000
26	G	39	ASP	-1	-0.744	-0.860	18.567	0.164	0.164	0.000	0.000	0.000	0.000
27	G	40	LEU	0	0.011	0.014	15.203	-0.012	-0.012	0.000	0.000	0.000	0.000
28	G	41	ILE	0	-0.024	-0.017	16.430	-0.003	-0.003	0.000	0.000	0.000	0.000
29	G	42	ALA	0	-0.063	-0.034	18.024	-0.022	-0.022	0.000	0.000	0.000	0.000
30	G	43	ILE	0	0.010	0.005	12.375	-0.038	-0.038	0.000	0.000	0.000	0.000
31	G	44	GLN	0	-0.031	-0.029	13.831	-0.086	-0.086	0.000	0.000	0.000	0.000
32	G	45	LYS	1	0.902	0.965	14.889	-0.117	-0.117	0.000	0.000	0.000	0.000
33	G	46	GLN	0	-0.001	0.009	13.331	-0.061	-0.061	0.000	0.000	0.000	0.000
34	G	47	PRO	0	0.020	-0.001	12.866	0.010	0.010	0.000	0.000	0.000	0.000
35	G	48	TRP	0	0.023	0.015	7.837	-0.020	-0.020	0.000	0.000	0.000	0.000
36	G	49	VAL	0	0.007	0.017	7.791	-0.175	-0.175	0.000	0.000	0.000	0.000
37	G	50	ALA	0	-0.036	-0.005	7.131	0.040	0.040	0.000	0.000	0.000	0.000
38	G	51	SER	0	-0.055	-0.044	8.438	0.200	0.200	0.000	0.000	0.000	0.000
39	G	52	ALA	0	0.042	0.008	9.365	0.086	0.086	0.000	0.000	0.000	0.000
40	G	53	THR	0	0.010	0.019	11.212	-0.073	-0.073	0.000	0.000	0.000	0.000
41	G	54	PRO	0	-0.005	-0.001	12.864	0.081	0.081	0.000	0.000	0.000	0.000
42	G	55	ALA	0	0.022	0.018	14.858	0.066	0.066	0.000	0.000	0.000	0.000
43	G	56	VAL	0	0.016	0.021	16.674	-0.072	-0.072	0.000	0.000	0.000	0.000
44	G	57	SER	0	0.065	0.041	20.404	0.024	0.024	0.000	0.000	0.000	0.000
45	G	58	GLN	0	-0.035	-0.016	23.609	-0.023	-0.023	0.000	0.000	0.000	0.000
46	G	59	ASN	0	0.037	0.014	27.193	0.006	0.006	0.000	0.000	0.000	0.000
47	G	60	LEU	0	-0.025	-0.022	28.661	-0.003	-0.003	0.000	0.000	0.000	0.000
48	G	61	ARG	1	0.960	0.978	32.346	-0.159	-0.159	0.000	0.000	0.000	0.000
49	G	62	LEU	0	0.045	0.037	30.823	0.001	0.001	0.000	0.000	0.000	0.000
50	G	70	ALA	0	-0.048	-0.034	36.119	0.001	0.001	0.000	0.000	0.000	0.000
51	G	71	ALA	0	-0.014	-0.009	31.851	-0.004	-0.004	0.000	0.000	0.000	0.000
52	G	72	SER	0	0.037	0.020	28.101	0.006	0.006	0.000	0.000	0.000	0.000
53	G	73	ALA	0	-0.027	0.010	26.257	0.004	0.004	0.000	0.000	0.000	0.000
54	G	74	ASN	0	-0.042	-0.043	22.120	0.015	0.015	0.000	0.000	0.000	0.000
55	G	75	GLY	0	0.012	0.011	20.021	0.000	0.000	0.000	0.000	0.000	0.000
56	G	76	VAL	0	0.012	0.012	16.841	0.035	0.035	0.000	0.000	0.000	0.000
57	G	77	SER	0	0.037	-0.005	11.930	-0.041	-0.041	0.000	0.000	0.000	0.000
58	G	78	GLY	0	0.002	-0.010	13.743	-0.105	-0.105	0.000	0.000	0.000	0.000
59	G	79	ASP	-1	-0.835	-0.911	12.302	0.595	0.595	0.000	0.000	0.000	0.000
60	G	80	TYR	0	-0.030	-0.011	14.697	-0.082	-0.082	0.000	0.000	0.000	0.000
61	G	81	PHE	0	0.059	0.005	16.763	-0.050	-0.050	0.000	0.000	0.000	0.000
62	G	82	ASN	0	-0.007	0.001	16.260	-0.087	-0.087	0.000	0.000	0.000	0.000
63	G	83	VAL	0	-0.032	0.004	14.108	-0.054	-0.054	0.000	0.000	0.000	0.000
64	G	84	TYR	0	-0.039	-0.045	17.223	-0.021	-0.021	0.000	0.000	0.000	0.000
65	G	85	GLY	0	-0.020	0.003	20.326	-0.029	-0.029	0.000	0.000	0.000	0.000
66	G	86	MET	0	-0.075	-0.045	22.127	-0.012	-0.012	0.000	0.000	0.000	0.000
67	G	87	THR	0	0.010	0.003	23.185	0.012	0.012	0.000	0.000	0.000	0.000
68	G	88	PHE	0	-0.069	-0.048	22.714	0.005	0.005	0.000	0.000	0.000	0.000
69	G	89	SER	0	-0.037	-0.005	27.424	-0.017	-0.017	0.000	0.000	0.000	0.000
70	G	90	GLU	-1	-0.857	-0.931	30.210	0.131	0.131	0.000	0.000	0.000	0.000
71	G	91	GLY	0	0.030	-0.002	28.334	0.015	0.015	0.000	0.000	0.000	0.000
72	G	92	ASN	0	-0.039	-0.012	22.189	0.011	0.011	0.000	0.000	0.000	0.000
73	G	93	THR	0	0.047	0.030	19.020	0.003	0.003	0.000	0.000	0.000	0.000
74	G	94	PHE	0	-0.011	-0.017	18.019	-0.016	-0.016	0.000	0.000	0.000	0.000
75	G	95	ASN	0	0.049	0.018	16.952	0.051	0.051	0.000	0.000	0.000	0.000
76	G	96	GLN	0	0.052	0.014	11.419	0.020	0.020	0.000	0.000	0.000	0.000
77	G	97	GLU	-1	-0.942	-0.970	14.758	0.423	0.423	0.000	0.000	0.000	0.000
78	G	98	GLN	0	0.011	-0.016	17.359	-0.006	-0.006	0.000	0.000	0.000	0.000
79	G	99	LEU	0	-0.013	0.016	12.916	0.001	0.001	0.000	0.000	0.000	0.000
80	G	100	ASN	0	-0.015	0.003	11.626	0.024	0.024	0.000	0.000	0.000	0.000
81	G	101	GLY	0	0.018	0.022	15.590	-0.043	-0.043	0.000	0.000	0.000	0.000
82	G	102	ARG	1	0.837	0.911	18.738	-0.513	-0.513	0.000	0.000	0.000	0.000
83	G	103	ALA	0	0.004	0.021	20.601	-0.045	-0.045	0.000	0.000	0.000	0.000
84	G	104	GLN	0	-0.012	-0.032	22.026	0.049	0.049	0.000	0.000	0.000	0.000
85	G	105	VAL	0	-0.039	-0.008	22.784	-0.035	-0.035	0.000	0.000	0.000	0.000
86	G	106	VAL	0	-0.024	-0.038	24.314	0.028	0.028	0.000	0.000	0.000	0.000
87	G	107	VAL	0	0.027	0.026	23.478	-0.020	-0.020	0.000	0.000	0.000	0.000
88	G	122	ASP	-1	-0.889	-0.948	33.962	0.128	0.128	0.000	0.000	0.000	0.000
89	G	123	VAL	0	-0.046	-0.035	33.447	-0.002	-0.002	0.000	0.000	0.000	0.000
90	G	124	VAL	0	-0.021	0.002	29.468	0.013	0.013	0.000	0.000	0.000	0.000
91	G	125	GLY	0	-0.049	-0.024	31.554	-0.010	-0.010	0.000	0.000	0.000	0.000
92	G	126	GLU	-1	-0.893	-0.945	32.897	0.125	0.125	0.000	0.000	0.000	0.000
93	G	127	VAL	0	-0.082	-0.043	32.873	0.017	0.017	0.000	0.000	0.000	0.000
94	G	128	ILE	0	0.005	0.020	30.304	-0.010	-0.010	0.000	0.000	0.000	0.000
95	G	129	LEU	0	-0.024	-0.021	32.989	0.007	0.007	0.000	0.000	0.000	0.000
96	G	130	VAL	0	0.032	0.018	27.810	-0.007	-0.007	0.000	0.000	0.000	0.000
97	G	131	GLY	0	0.006	0.007	31.070	0.008	0.008	0.000	0.000	0.000	0.000
98	G	132	ASN	0	-0.045	-0.030	32.401	-0.018	-0.018	0.000	0.000	0.000	0.000
99	G	133	MET	0	-0.004	-0.005	27.120	0.001	0.001	0.000	0.000	0.000	0.000
100	G	134	PRO	0	-0.002	0.004	31.523	0.002	0.002	0.000	0.000	0.000	0.000
101	G	135	ALA	0	0.017	0.011	28.179	0.018	0.018	0.000	0.000	0.000	0.000
102	G	136	ARG	1	0.924	0.970	28.384	-0.197	-0.197	0.000	0.000	0.000	0.000
103	G	137	VAL	0	0.029	0.022	27.951	0.024	0.024	0.000	0.000	0.000	0.000
104	G	138	ILE	0	-0.016	-0.014	22.856	-0.012	-0.012	0.000	0.000	0.000	0.000
105	G	139	GLY	0	0.055	0.030	26.715	-0.003	-0.003	0.000	0.000	0.000	0.000
106	G	140	VAL	0	-0.041	0.000	27.689	0.008	0.008	0.000	0.000	0.000	0.000
107	G	141	ALA	0	0.029	0.015	25.840	-0.008	-0.008	0.000	0.000	0.000	0.000
108	G	154	LEU	0	0.008	-0.016	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
109	G	155	ARG	1	0.948	0.983	28.126	-0.155	-0.155	0.000	0.000	0.000	0.000
110	G	156	VAL	0	0.005	0.006	27.141	-0.005	-0.005	0.000	0.000	0.000	0.000
111	G	157	TRP	0	0.087	0.045	21.421	-0.004	-0.004	0.000	0.000	0.000	0.000
112	G	158	LEU	0	0.005	-0.006	22.184	-0.032	-0.032	0.000	0.000	0.000	0.000
113	G	159	PRO	0	0.051	0.038	18.396	0.048	0.048	0.000	0.000	0.000	0.000
114	G	160	TYR	0	-0.010	-0.006	12.505	-0.011	-0.011	0.000	0.000	0.000	0.000
115	G	161	SER	0	-0.050	-0.025	16.597	-0.068	-0.068	0.000	0.000	0.000	0.000
116	G	162	THR	0	-0.055	-0.031	18.291	-0.068	-0.068	0.000	0.000	0.000	0.000
117	G	171	SER	0	0.001	0.013	25.074	0.005	0.005	0.000	0.000	0.000	0.000
118	G	172	TRP	0	-0.065	-0.038	23.821	-0.028	-0.028	0.000	0.000	0.000	0.000
119	G	173	LEU	0	-0.015	-0.006	18.370	0.031	0.031	0.000	0.000	0.000	0.000
120	G	174	ASN	0	-0.036	-0.033	18.528	0.004	0.004	0.000	0.000	0.000	0.000
121	G	175	SER	0	0.051	0.016	13.798	0.003	0.003	0.000	0.000	0.000	0.000
122	G	176	ILE	0	-0.027	-0.013	12.579	-0.028	-0.028	0.000	0.000	0.000	0.000
123	G	177	THR	0	0.005	0.005	7.460	-0.036	-0.036	0.000	0.000	0.000	0.000
124	G	178	VAL	0	-0.019	-0.022	7.943	-0.080	-0.080	0.000	0.000	0.000	0.000
125	G	179	ARG	1	0.875	0.954	3.334	-11.036	-9.890	0.070	-0.440	-0.775	0.002
126	G	180	VAL	0	0.040	0.014	2.403	-0.706	-0.255	1.024	-0.496	-0.979	-0.001
127	G	181	LYS	1	0.812	0.892	4.277	-0.145	0.114	-0.001	-0.030	-0.228	0.000
128	G	182	GLU	-1	-0.844	-0.948	6.394	-0.552	-0.552	0.000	0.000	0.000	0.000
129	G	183	GLY	0	-0.049	-0.016	7.318	0.071	0.071	0.000	0.000	0.000	0.000
130	G	184	PHE	0	0.000	0.019	7.242	0.069	0.069	0.000	0.000	0.000	0.000
131	G	185	ASP	-1	-0.821	-0.911	6.424	-0.620	-0.620	0.000	0.000	0.000	0.000
132	G	186	SER	0	-0.007	0.013	3.442	-0.196	-0.051	0.005	-0.058	-0.093	0.000
133	G	187	ALA	0	0.069	0.028	5.240	0.029	0.031	-0.001	0.000	0.000	0.000
134	G	188	GLU	-1	-0.809	-0.893	8.556	-0.171	-0.171	0.000	0.000	0.000	0.000
135	G	189	ALA	0	-0.031	-0.001	6.836	0.092	0.092	0.000	0.000	0.000	0.000
136	G	190	GLU	-1	-0.801	-0.891	7.770	-0.295	-0.295	0.000	0.000	0.000	0.000
137	G	191	GLN	0	0.004	0.006	9.393	0.197	0.197	0.000	0.000	0.000	0.000
138	G	192	GLN	0	-0.033	-0.019	12.305	0.100	0.100	0.000	0.000	0.000	0.000
139	G	193	LEU	0	0.008	0.013	10.197	0.070	0.070	0.000	0.000	0.000	0.000
140	G	194	THR	0	0.004	-0.015	13.019	0.088	0.088	0.000	0.000	0.000	0.000
141	G	195	ARG	1	0.773	0.883	15.162	0.238	0.238	0.000	0.000	0.000	0.000
142	G	196	LEU	0	-0.017	0.005	15.888	0.020	0.020	0.000	0.000	0.000	0.000
143	G	197	LEU	0	0.007	0.000	15.106	0.021	0.021	0.000	0.000	0.000	0.000
144	G	198	SER	0	-0.022	-0.043	18.615	0.006	0.006	0.000	0.000	0.000	0.000
145	G	199	LEU	0	-0.042	-0.003	20.713	0.002	0.002	0.000	0.000	0.000	0.000
146	G	200	ARG	1	0.754	0.851	20.727	-0.115	-0.115	0.000	0.000	0.000	0.000
147	G	201	HIS	1	0.781	0.860	20.860	-0.132	-0.132	0.000	0.000	0.000	0.000
148	G	202	GLY	0	-0.017	0.009	24.289	0.001	0.001	0.000	0.000	0.000	0.000
149	G	203	LYS	1	0.954	0.979	24.615	-0.047	-0.047	0.000	0.000	0.000	0.000
150	G	204	LYS	1	0.857	0.911	17.371	-0.037	-0.037	0.000	0.000	0.000	0.000
151	G	205	ASP	-1	-0.804	-0.874	21.767	0.131	0.131	0.000	0.000	0.000	0.000
152	G	206	PHE	0	0.010	0.027	15.517	0.019	0.019	0.000	0.000	0.000	0.000
153	G	207	PHE	0	0.024	0.026	14.942	-0.046	-0.046	0.000	0.000	0.000	0.000
154	G	208	THR	0	-0.036	-0.041	10.282	0.093	0.093	0.000	0.000	0.000	0.000
155	G	209	TRP	0	0.044	0.021	9.667	0.053	0.053	0.000	0.000	0.000	0.000
156	G	210	ASN	0	0.002	0.006	4.164	-0.840	-0.786	-0.001	-0.025	-0.028	0.000
157	G	211	MET	0	-0.049	-0.022	2.836	-4.695	-1.760	0.661	-1.673	-1.923	-0.018

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