FMO DATABASE

FMODB ID: 14GQZ

Calculation Name: 5JR9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JR9

Chain ID: B

ChEMBL ID:

UniProt ID: Q74ML9

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2082400.052353
FMO2-HF: Nuclear repulsion	2006079.002604
FMO2-HF: Total energy	-76321.049749
FMO2-MP2: Total energy	-76546.684186

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(B:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
1.479	2.465	-0.014	-0.398	-0.574	0

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.006

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].
3	B	1	MET	0	0.025	-0.002	3.789	0.984	1.970	-0.014	-0.398	-0.574
4	B	2	LEU	0	-0.013	0.013	6.309	0.421	0.421	0.000	0.000	0.000
5	B	3	PRO	0	0.034	0.015	9.533	0.012	0.012	0.000	0.000	0.000
6	B	4	ASN	0	-0.012	-0.012	11.035	-0.019	-0.019	0.000	0.000	0.000
7	B	5	LEU	0	0.059	0.036	8.888	0.003	0.003	0.000	0.000	0.000
8	B	6	ASP	-1	-0.871	-0.942	12.243	-0.150	-0.150	0.000	0.000	0.000
9	B	7	ASN	0	-0.038	-0.014	15.005	0.043	0.043	0.000	0.000	0.000
10	B	8	LEU	0	-0.009	-0.005	14.134	0.005	0.005	0.000	0.000	0.000
11	B	9	LYS	1	0.933	0.964	15.469	0.267	0.267	0.000	0.000	0.000
12	B	10	GLU	-1	-0.933	-0.969	17.394	-0.089	-0.089	0.000	0.000	0.000
13	B	11	GLU	-1	-0.914	-0.964	20.175	-0.119	-0.119	0.000	0.000	0.000
14	B	12	TYR	0	-0.111	-0.063	19.624	-0.001	-0.001	0.000	0.000	0.000
15	B	13	GLN	0	0.014	-0.011	19.891	0.026	0.026	0.000	0.000	0.000
16	B	14	LYS	1	1.008	1.020	23.229	0.097	0.097	0.000	0.000	0.000
17	B	15	LEU	0	-0.043	-0.025	23.919	0.012	0.012	0.000	0.000	0.000
18	B	16	GLU	-1	-0.875	-0.922	24.848	-0.177	-0.177	0.000	0.000	0.000
19	B	17	GLU	-1	-0.938	-0.963	26.925	-0.087	-0.087	0.000	0.000	0.000
20	B	18	LYS	1	0.917	0.952	29.212	0.087	0.087	0.000	0.000	0.000
21	B	19	LYS	1	0.928	0.983	29.360	0.149	0.149	0.000	0.000	0.000
22	B	20	GLN	0	-0.020	-0.010	31.245	0.000	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.885	-0.950	33.064	-0.067	-0.067	0.000	0.000	0.000
24	B	22	ILE	0	-0.053	-0.017	33.622	0.007	0.007	0.000	0.000	0.000
25	B	23	VAL	0	-0.020	-0.010	34.642	0.005	0.005	0.000	0.000	0.000
26	B	24	ASP	-1	-0.871	-0.946	36.847	-0.076	-0.076	0.000	0.000	0.000
27	B	25	ARG	1	0.835	0.895	37.049	0.069	0.069	0.000	0.000	0.000
28	B	26	SER	0	-0.001	-0.010	39.863	0.006	0.006	0.000	0.000	0.000
29	B	27	ILE	0	0.008	0.020	40.157	0.004	0.004	0.000	0.000	0.000
30	B	28	ARG	1	0.956	0.973	40.011	0.063	0.063	0.000	0.000	0.000
31	B	29	MET	0	-0.035	-0.013	44.450	0.002	0.002	0.000	0.000	0.000
32	B	30	SER	0	-0.001	0.009	46.154	0.003	0.003	0.000	0.000	0.000
33	B	31	LYS	1	0.907	0.958	47.850	0.043	0.043	0.000	0.000	0.000
34	B	32	LEU	0	-0.043	-0.028	48.688	0.003	0.003	0.000	0.000	0.000
35	B	33	SER	0	0.053	0.026	49.878	0.003	0.003	0.000	0.000	0.000
36	B	34	LYS	1	0.950	0.983	49.808	0.051	0.051	0.000	0.000	0.000
37	B	35	SER	0	-0.060	-0.025	53.916	0.001	0.001	0.000	0.000	0.000
38	B	36	LEU	0	-0.022	-0.010	55.095	0.002	0.002	0.000	0.000	0.000
39	B	37	ILE	0	0.066	0.030	55.009	0.002	0.002	0.000	0.000	0.000
40	B	38	TYR	0	-0.031	-0.016	58.148	0.001	0.001	0.000	0.000	0.000
41	B	39	SER	0	-0.038	-0.035	59.778	0.001	0.001	0.000	0.000	0.000
42	B	40	MET	0	0.033	0.016	60.744	0.001	0.001	0.000	0.000	0.000
43	B	41	ILE	0	-0.034	-0.002	61.410	0.001	0.001	0.000	0.000	0.000
44	B	42	ARG	1	0.763	0.873	64.566	0.028	0.028	0.000	0.000	0.000
45	B	43	GLU	-1	-0.850	-0.893	65.830	-0.022	-0.022	0.000	0.000	0.000
46	B	44	ASP	-1	-0.844	-0.905	64.481	-0.024	-0.024	0.000	0.000	0.000
47	B	45	TYR	0	0.056	-0.009	63.859	-0.001	-0.001	0.000	0.000	0.000
48	B	46	LYS	1	0.925	0.991	63.323	0.020	0.020	0.000	0.000	0.000
49	B	47	SER	0	-0.038	-0.040	60.328	-0.001	-0.001	0.000	0.000	0.000
50	B	48	ALA	0	0.010	0.020	59.241	-0.001	-0.001	0.000	0.000	0.000
51	B	49	ASP	-1	-0.793	-0.901	58.573	-0.025	-0.025	0.000	0.000	0.000
52	B	50	LYS	1	0.856	0.950	53.731	0.032	0.032	0.000	0.000	0.000
53	B	51	TYR	0	-0.054	-0.054	54.532	-0.002	-0.002	0.000	0.000	0.000
54	B	52	LYS	1	0.975	1.010	53.654	0.026	0.026	0.000	0.000	0.000
55	B	53	GLU	-1	-0.949	-0.958	53.706	-0.027	-0.027	0.000	0.000	0.000
56	B	54	GLU	-1	-0.871	-0.947	49.957	-0.038	-0.038	0.000	0.000	0.000
57	B	55	LEU	0	-0.025	-0.001	48.773	-0.002	-0.002	0.000	0.000	0.000
58	B	56	THR	0	-0.010	-0.029	48.798	-0.002	-0.002	0.000	0.000	0.000
59	B	57	ASN	0	-0.006	0.004	47.989	0.000	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.011	-0.009	43.742	-0.002	-0.002	0.000	0.000	0.000
61	B	59	ALA	0	0.026	0.013	44.073	-0.003	-0.003	0.000	0.000	0.000
62	B	60	LYS	1	0.919	0.965	44.574	0.034	0.034	0.000	0.000	0.000
63	B	61	THR	0	0.056	0.033	40.235	-0.001	-0.001	0.000	0.000	0.000
64	B	62	GLN	0	0.020	0.013	39.179	-0.003	-0.003	0.000	0.000	0.000
65	B	63	ILE	0	-0.051	-0.017	39.884	-0.003	-0.003	0.000	0.000	0.000
66	B	64	GLU	-1	-0.982	-0.988	39.185	-0.044	-0.044	0.000	0.000	0.000
67	B	65	GLU	-1	-0.835	-0.947	34.602	-0.070	-0.070	0.000	0.000	0.000
68	B	66	LEU	0	-0.006	-0.014	35.246	-0.005	-0.005	0.000	0.000	0.000
69	B	67	LYS	1	0.917	0.974	35.987	0.045	0.045	0.000	0.000	0.000
70	B	68	LYS	1	0.853	0.940	32.861	0.057	0.057	0.000	0.000	0.000
71	B	69	TYR	0	-0.032	-0.009	29.217	-0.004	-0.004	0.000	0.000	0.000
72	B	70	PRO	0	0.062	0.030	31.106	-0.003	-0.003	0.000	0.000	0.000
73	B	71	MET	0	-0.031	-0.002	26.829	0.005	0.005	0.000	0.000	0.000
74	B	72	PHE	0	0.014	0.000	27.564	-0.005	-0.005	0.000	0.000	0.000
75	B	73	TYR	0	-0.022	-0.042	33.085	0.004	0.004	0.000	0.000	0.000
76	B	74	SER	0	-0.026	-0.019	34.762	0.004	0.004	0.000	0.000	0.000
77	B	75	ASN	0	-0.022	-0.015	33.561	-0.001	-0.001	0.000	0.000	0.000
78	B	76	GLY	0	0.056	0.026	36.798	0.002	0.002	0.000	0.000	0.000
79	B	77	PHE	0	-0.044	-0.008	39.421	0.004	0.004	0.000	0.000	0.000
80	B	78	ILE	0	0.053	0.016	41.747	0.003	0.003	0.000	0.000	0.000
81	B	79	GLY	0	0.063	0.037	43.038	0.003	0.003	0.000	0.000	0.000
82	B	80	LEU	0	-0.021	-0.016	42.345	0.004	0.004	0.000	0.000	0.000
83	B	81	GLN	0	-0.025	-0.016	45.669	0.001	0.001	0.000	0.000	0.000
84	B	82	GLU	-1	-0.811	-0.908	47.420	-0.050	-0.050	0.000	0.000	0.000
85	B	83	TYR	0	-0.063	-0.046	48.146	0.003	0.003	0.000	0.000	0.000
86	B	84	VAL	0	-0.038	-0.018	49.367	0.002	0.002	0.000	0.000	0.000
87	B	85	GLU	-1	-0.909	-0.949	51.733	-0.040	-0.040	0.000	0.000	0.000
88	B	86	ALA	0	0.010	-0.005	53.285	0.002	0.002	0.000	0.000	0.000
89	B	87	LEU	0	-0.030	-0.025	52.931	0.002	0.002	0.000	0.000	0.000
90	B	88	ALA	0	0.007	0.004	55.737	0.002	0.002	0.000	0.000	0.000
91	B	89	LEU	0	0.007	0.009	57.619	0.002	0.002	0.000	0.000	0.000
92	B	90	TYR	0	-0.085	-0.068	58.770	0.002	0.002	0.000	0.000	0.000
93	B	91	TYR	0	0.012	-0.019	57.508	0.001	0.001	0.000	0.000	0.000
94	B	92	TYR	0	-0.067	-0.061	61.663	0.001	0.001	0.000	0.000	0.000
95	B	93	ILE	0	-0.008	-0.014	63.535	0.001	0.001	0.000	0.000	0.000
96	B	94	LYS	1	0.893	0.960	63.720	0.023	0.023	0.000	0.000	0.000
97	B	95	GLU	-1	-0.939	-0.986	64.226	-0.021	-0.021	0.000	0.000	0.000
98	B	96	ASN	0	-0.078	-0.026	66.663	0.000	0.000	0.000	0.000	0.000
99	B	97	ARG	1	0.836	0.914	60.471	0.025	0.025	0.000	0.000	0.000
100	B	98	ILE	0	0.023	0.006	58.582	-0.001	-0.001	0.000	0.000	0.000
101	B	99	PRO	0	-0.033	0.015	56.567	0.001	0.001	0.000	0.000	0.000
102	B	100	SER	0	0.051	0.033	56.118	-0.001	-0.001	0.000	0.000	0.000
103	B	101	LYS	1	0.967	0.976	50.662	0.032	0.032	0.000	0.000	0.000
104	B	102	GLU	-1	-0.907	-0.970	51.465	-0.031	-0.031	0.000	0.000	0.000
105	B	103	GLU	-1	-0.819	-0.894	52.623	-0.026	-0.026	0.000	0.000	0.000
106	B	104	LEU	0	-0.023	0.001	51.425	0.000	0.000	0.000	0.000	0.000
107	B	105	GLY	0	-0.002	0.014	48.942	-0.002	-0.002	0.000	0.000	0.000
108	B	106	VAL	0	-0.043	-0.014	46.551	-0.002	-0.002	0.000	0.000	0.000
109	B	107	ASP	-1	-0.767	-0.853	43.342	-0.051	-0.051	0.000	0.000	0.000
110	B	108	THR	0	0.033	-0.025	46.437	0.001	0.001	0.000	0.000	0.000
111	B	109	TRP	0	0.000	0.019	43.460	0.002	0.002	0.000	0.000	0.000
112	B	110	VAL	0	0.020	-0.005	44.175	0.000	0.000	0.000	0.000	0.000
113	B	111	TYR	0	-0.064	-0.040	46.770	0.001	0.001	0.000	0.000	0.000
114	B	112	LEU	0	0.028	0.009	50.119	0.001	0.001	0.000	0.000	0.000
115	B	113	PHE	0	-0.007	-0.009	46.289	0.000	0.000	0.000	0.000	0.000
116	B	114	GLY	0	0.013	0.005	49.836	0.000	0.000	0.000	0.000	0.000
117	B	115	ILE	0	0.001	-0.007	51.457	0.001	0.001	0.000	0.000	0.000
118	B	116	GLY	0	-0.039	-0.024	53.465	0.001	0.001	0.000	0.000	0.000
119	B	117	ASP	-1	-0.783	-0.877	51.533	-0.047	-0.047	0.000	0.000	0.000
120	B	118	ILE	0	0.008	0.007	55.044	0.001	0.001	0.000	0.000	0.000
121	B	119	ALA	0	0.020	0.011	57.940	0.001	0.001	0.000	0.000	0.000
122	B	120	GLY	0	0.020	0.009	59.078	0.001	0.001	0.000	0.000	0.000
123	B	121	GLU	-1	-0.854	-0.937	57.666	-0.035	-0.035	0.000	0.000	0.000
124	B	122	ILE	0	-0.017	0.003	60.787	0.001	0.001	0.000	0.000	0.000
125	B	123	LEU	0	-0.005	0.012	63.429	0.001	0.001	0.000	0.000	0.000
126	B	124	ARG	1	0.934	0.995	61.101	0.033	0.033	0.000	0.000	0.000
127	B	125	LYS	1	0.862	0.919	64.636	0.026	0.026	0.000	0.000	0.000
128	B	126	SER	0	0.002	-0.018	66.414	0.001	0.001	0.000	0.000	0.000
129	B	127	SER	0	-0.043	-0.041	67.471	0.001	0.001	0.000	0.000	0.000
130	B	128	GLU	-1	-0.877	-0.941	67.169	-0.027	-0.027	0.000	0.000	0.000
131	B	129	GLU	-1	-0.859	-0.944	69.854	-0.021	-0.021	0.000	0.000	0.000
132	B	130	LEU	0	-0.019	-0.002	72.381	0.001	0.001	0.000	0.000	0.000
133	B	131	ILE	0	-0.057	-0.026	71.504	0.001	0.001	0.000	0.000	0.000
134	B	132	LYS	1	0.819	0.921	72.482	0.023	0.023	0.000	0.000	0.000
135	B	133	GLY	0	-0.017	-0.001	76.473	0.001	0.001	0.000	0.000	0.000
136	B	134	ASN	0	-0.016	-0.005	75.100	0.001	0.001	0.000	0.000	0.000
137	B	135	ILE	0	0.011	0.000	75.783	-0.001	-0.001	0.000	0.000	0.000
138	B	136	GLU	-1	-0.897	-0.964	76.366	-0.019	-0.019	0.000	0.000	0.000
139	B	137	TYR	0	0.022	0.016	67.370	0.000	0.000	0.000	0.000	0.000
140	B	138	ALA	0	0.052	0.017	71.621	-0.001	-0.001	0.000	0.000	0.000
141	B	139	LYS	1	0.932	0.965	72.181	0.019	0.019	0.000	0.000	0.000
142	B	140	LYS	1	0.903	0.969	71.148	0.021	0.021	0.000	0.000	0.000
143	B	141	ALA	0	0.072	0.040	68.150	0.000	0.000	0.000	0.000	0.000
144	B	142	LYS	1	0.868	0.917	68.390	0.022	0.022	0.000	0.000	0.000
145	B	143	GLN	0	-0.017	-0.007	69.535	0.000	0.000	0.000	0.000	0.000
146	B	144	ASP	-1	-0.781	-0.841	66.720	-0.024	-0.024	0.000	0.000	0.000
147	B	145	LEU	0	-0.023	-0.026	63.207	-0.001	-0.001	0.000	0.000	0.000
148	B	146	GLU	-1	-0.850	-0.909	64.976	-0.024	-0.024	0.000	0.000	0.000
149	B	147	SER	0	-0.003	-0.007	66.342	0.000	0.000	0.000	0.000	0.000
150	B	148	LEU	0	0.024	0.029	59.318	0.000	0.000	0.000	0.000	0.000
151	B	149	TYR	0	-0.033	-0.023	61.730	-0.001	-0.001	0.000	0.000	0.000
152	B	150	LEU	0	-0.011	-0.019	62.288	-0.001	-0.001	0.000	0.000	0.000
153	B	151	ASP	-1	-0.893	-0.942	61.021	-0.027	-0.027	0.000	0.000	0.000
154	B	152	LEU	0	-0.074	-0.054	56.095	-0.001	-0.001	0.000	0.000	0.000
155	B	153	LEU	0	-0.028	-0.014	58.248	-0.001	-0.001	0.000	0.000	0.000
156	B	154	TYR	0	-0.027	-0.010	59.968	0.000	0.000	0.000	0.000	0.000
157	B	155	ILE	0	-0.056	-0.020	54.333	0.000	0.000	0.000	0.000	0.000
158	B	156	GLU	-1	-0.987	-0.977	55.800	-0.032	-0.032	0.000	0.000	0.000
159	B	157	LEU	0	-0.014	-0.006	52.725	-0.002	-0.002	0.000	0.000	0.000
160	B	158	LYS	1	0.957	0.966	49.796	0.037	0.037	0.000	0.000	0.000
161	B	159	ASN	0	0.009	-0.004	45.615	0.000	0.000	0.000	0.000	0.000
162	B	160	PHE	0	0.035	0.015	48.020	0.002	0.002	0.000	0.000	0.000
163	B	161	ASP	-1	-0.821	-0.922	46.029	-0.058	-0.058	0.000	0.000	0.000
164	B	162	LEU	0	-0.020	-0.002	49.195	0.002	0.002	0.000	0.000	0.000
165	B	163	ARG	1	0.958	0.977	51.742	0.043	0.043	0.000	0.000	0.000
166	B	164	ARG	1	0.911	0.968	48.777	0.054	0.054	0.000	0.000	0.000
167	B	165	LYS	1	0.786	0.881	49.910	0.050	0.050	0.000	0.000	0.000
168	B	166	LEU	0	0.019	0.024	55.214	0.001	0.001	0.000	0.000	0.000
169	B	167	ASP	-1	-0.891	-0.950	57.731	-0.036	-0.036	0.000	0.000	0.000
170	B	168	TYR	0	-0.071	-0.035	57.080	0.001	0.001	0.000	0.000	0.000
171	B	169	VAL	0	0.036	0.015	58.980	0.001	0.001	0.000	0.000	0.000
172	B	170	SER	0	0.020	0.020	61.281	0.002	0.002	0.000	0.000	0.000
173	B	171	ASN	0	-0.044	-0.031	60.385	0.002	0.002	0.000	0.000	0.000
174	B	172	ILE	0	-0.029	-0.002	60.579	0.001	0.001	0.000	0.000	0.000
175	B	173	ILE	0	0.007	0.011	64.410	0.001	0.001	0.000	0.000	0.000
176	B	174	ASN	0	0.004	-0.008	66.713	0.002	0.002	0.000	0.000	0.000
177	B	175	LYS	1	0.851	0.931	66.580	0.030	0.030	0.000	0.000	0.000
178	B	176	LEU	0	0.026	0.009	68.172	0.001	0.001	0.000	0.000	0.000
179	B	177	ILE	0	-0.029	-0.005	70.281	0.001	0.001	0.000	0.000	0.000
180	B	178	GLU	-1	-0.857	-0.918	70.565	-0.027	-0.027	0.000	0.000	0.000
181	B	179	PHE	0	-0.043	-0.034	68.778	0.001	0.001	0.000	0.000	0.000
182	B	180	ILE	0	-0.030	-0.027	73.662	0.001	0.001	0.000	0.000	0.000
183	B	181	ILE	0	-0.029	-0.010	76.231	0.001	0.001	0.000	0.000	0.000
184	B	182	TRP	0	-0.030	-0.015	76.897	0.000	0.000	0.000	0.000	0.000
185	B	183	LYS	1	0.912	0.961	77.131	0.022	0.022	0.000	0.000	0.000
186	B	184	SER	0	-0.028	0.009	79.700	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)